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(1R,3aR,5S,8S,8aR)-5,8,8a-trihydroxy-3a-methyl-1-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-6-carboxylic acid

PubChem CID
101606460
Structure
(1R,3aR,5S,8S,8aR)-5,8,8a-trihydroxy-3a-methyl-1-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-6-carboxylic acid_small.png
(1R,3aR,5S,8S,8aR)-5,8,8a-trihydroxy-3a-methyl-1-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-6-carboxylic acid_3D_Structure.png
Molecular Formula
Molecular Weight
284.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-18
  • Modify:
    2025-01-04
Description
Rugosic acid C has been reported in Rosa rugosa with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(1R,3aR,5S,8S,8aR)-5,8,8a-trihydroxy-3a-methyl-1-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-6-carboxylic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3aR,5S,8S,8aR)-5,8,8a-trihydroxy-3a-methyl-1-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-6-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C15H24O5/c1-8(2)10-4-5-14(3)7-11(16)9(13(18)19)6-12(17)15(10,14)20/h6,8,10-12,16-17,20H,4-5,7H2,1-3H3,(H,18,19)/t10-,11+,12+,14-,15+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

OOLTYBWQVKVCOH-NUNXZZDCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(C)[C@H]1CC[C@]2([C@]1([C@H](C=C([C@H](C2)O)C(=O)O)O)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H24O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.3.2 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
284.16237386 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
284.16237386 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
98 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
444
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
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2015.09.10)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

Source of Spectrum
LQ-1992-3901-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Literature

6.1 Consolidated References

7 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

8 Classification

8.1 LOTUS Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS