(3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one

C12H18O2 — CID 11708216

IUPAC(3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESC=C[C@H]1CC[C@H]2[C@@H](O)CCC(=O)[C@]12C
InChIInChI=1S/C12H18O2/c1-3-8-4-5-9-10(13)6-7-11(14)12(8,9)2/h3,8-10,13H,1,4-7H2,2H3/t8-,9-,10-,12+/m0/s1
InChIKeyVVKCQZNGMWJDBG-QFOLPQNPSA-N
MW194.27 g/mol
LogP1.93
Rot. Bonds1

About (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one

(3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one (PubChem CID 11708216) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
PubChem CID11708216
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one
SMILESC=C[C@H]1CC[C@H]2[C@@H](O)CCC(=O)[C@]12C
InChIInChI=1S/C12H18O2/c1-3-8-4-5-9-10(13)6-7-11(14)12(8,9)2/h3,8-10,13H,1,4-7H2,2H3/t8-,9-,10-,12+/m0/s1
InChIKeyVVKCQZNGMWJDBG-QFOLPQNPSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-(5-Hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone
CID 131752706
Tuberonone
CID 101638269
Teclenone A
CID 637008
Teclenone B
CID 10354116
6-(Hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decan-8-one
CID 14258983
Sesquiterpenes
CID 139087999
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 10472702
(1R,2S,6S,7R,8R)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 162661405
(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 14414551
1-[(1S,3aS,4R,6S,7aS)-4-hydroxy-1-methyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
CID 162908021
(1R,2S,6S,7R,8S)-6-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 11805300
6-Hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 72784755

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The IUPAC name of (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one (CID 11708216) is (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The canonical SMILES for (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one is C=C[C@H]1CC[C@H]2[C@@H](O)CCC(=O)[C@]12C.
What is the InChIKey of (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
The InChIKey is VVKCQZNGMWJDBG-QFOLPQNPSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-8-4-5-9-10(13)6-7-11(14)12(8,9)2/h3,8-10,13H,1,4-7H2,2H3/t8-,9-,10-,12+/m0/s1.
What are the key properties of (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one?
(3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one has a molecular weight of 194.27 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7S,7aR)-3-ethenyl-7-hydroxy-3a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-4-one is sourced from PubChem (CID 11708216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).