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Benzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-3(1H)-one, 3a,4,14,14a-tetrahydro-14-hydroxy-6,7,8-trimethoxy-, stereoisomer

PubChem CID
162466
Structure
Benzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-3(1H)-one, 3a,4,14,14a-tetrahydro-14-hydroxy-6,7,8-trimethoxy-, stereoisomer_small.png
Benzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-3(1H)-one, 3a,4,14,14a-tetrahydro-14-hydroxy-6,7,8-trimethoxy-, stereoisomer_3D_Structure.png
Molecular Formula
Synonyms
  • 41451-71-2
  • Benzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-3(1H)-one, 3a,4,14,14a-tetrahydro-14-hydroxy-6,7,8-trimethoxy-, stereoisomer
  • DTXSID90961696
  • 14-Hydroxy-6,7,8-trimethoxy-3a,4,14,14a-tetrahydro-11H-benzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-3(1H)-one
Molecular Weight
414.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzo(3,4)furo(3',4':6,7)cycloocta(1,2-f)(1,3)benzodioxol-3(1H)-one, 3a,4,14,14a-tetrahydro-14-hydroxy-6,7,8-trimethoxy-, stereoisomer.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

14-hydroxy-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C22H22O8/c1-25-17-5-10-4-13-14(8-28-22(13)24)19(23)12-7-16-15(29-9-30-16)6-11(12)18(10)21(27-3)20(17)26-2/h5-7,13-14,19,23H,4,8-9H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

VLOMFQZOMYZLFI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

COC1=C(C(=C2C(=C1)CC3C(COC3=O)C(C4=CC5=C(C=C42)OCO5)O)OC)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H22O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

41451-71-2

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
414.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
414.13146766 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
414.13146766 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
92.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
643
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
3
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 2010.01.29)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

7 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    14-Hydroxy-6,7,8-trimethoxy-3a,4,14,14a-tetrahydro-11H-benzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-3(1H)-one
    https://comptox.epa.gov/dashboard/DTXSID90961696
  3. Wikidata
    14-Hydroxy-6,7,8-trimethoxy-3a,4,14,14a-tetrahydro-11H-benzo[3,4]furo[3',4':6,7]cycloocta[1,2-f][1,3]benzodioxol-3(1H)-one
    https://www.wikidata.org/wiki/Q82943159
  4. PubChem
CONTENTS