1,3-Benzodioxole, 5,5'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)-
PubChem CID
290541
Structure
Molecular Formula
Synonyms
- 77150-81-3
- NSC154405
- meso-Austrobailignan-5
- erythro-Austrobailignan-5
- Compound NP-025341
Molecular Weight
326.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2025-01-11
Description
1,3-Benzodioxole, 5,5'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)- has been reported in Machilus thunbergii with data available.
Chemical Structure Depiction
5-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
QEFJURUMSHPMTC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(CC1=CC2=C(C=C1)OCO2)C(C)CC3=CC4=C(C=C3)OCO4
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H22O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)
77150-81-3
- 77150-81-3
- NSC154405
- meso-Austrobailignan-5
- erythro-Austrobailignan-5
- Compound NP-025341
- SCHEMBL10343221
- QEFJURUMSHPMTC-UHFFFAOYSA-N
- 1,3-Benzodioxole, 5,5'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)-
- AKOS040736759
- NSC-154405
- 5,5'-((2R,3S)-2,3-Dimethylbutane-1,4-diyl)bis(benzo[d][1,3]dioxole)
- 1,3-Benzodioxole, 5,5'-[(2R,3S)-2,3-dimethyl-1,4-butanediyl]bis-, rel-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
326.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
326.15180918 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
326.15180918 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
36.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
376
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Semi-standard non-polar
2598.3
NIST Number
413257
Library
Main library
Total Peaks
71
m/z Top Peak
135
m/z 2nd Highest
136
m/z 3rd Highest
77
Thumbnail
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Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QEFJURUMSHPMTC-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/1,3-Benzodioxole, 5,5'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)-https://www.wikidata.org/wiki/Q105219160LOTUS Treehttps://lotus.naturalproducts.net/
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law5,5'-((2R,3S)-2,3-Dimethylbutane-1,4-diyl)bis(benzo[d][1,3]dioxole)http://www.nist.gov/srd/nist1a.cfm
- SpectraBase
- Wikidata1,3-Benzodioxole, 5,5'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)-https://www.wikidata.org/wiki/Q105219160
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388538190https://pubchem.ncbi.nlm.nih.gov/substance/388538190
CONTENTS