(1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one

C12H18O2 — CID 134975717

IUPAC(1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one
SMILESC=C[C@]1(O)CC[C@@H]2CC(=O)CC[C@@]21C
InChIInChI=1S/C12H18O2/c1-3-12(14)7-4-9-8-10(13)5-6-11(9,12)2/h3,9,14H,1,4-8H2,2H3/t9-,11+,12+/m1/s1
InChIKeyBWQFEVVNDYWBKB-USWWRNFRSA-N
MW194.27 g/mol
LogP2.07
Rot. Bonds1

About (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one

(1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one (PubChem CID 134975717) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one.

Molecular Properties

Compound Name(1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one
PubChem CID134975717
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one
SMILESC=C[C@]1(O)CC[C@@H]2CC(=O)CC[C@@]21C
InChIInChI=1S/C12H18O2/c1-3-12(14)7-4-9-8-10(13)5-6-11(9,12)2/h3,9,14H,1,4-8H2,2H3/t9-,11+,12+/m1/s1
InChIKeyBWQFEVVNDYWBKB-USWWRNFRSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydronorethisterone
CID 129734828
1-[(2R,3R,3aS)-3-hydroxy-3-(3-hydroxy-3-methylpent-4-enyl)-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
CID 15867197
(3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one
CID 15276081
(3aS,4R,7aS)-4-ethenyl-4-hydroxy-3a,7a-dimethyl-3,5,6,7-tetrahydro-2H-inden-1-one
CID 90662194
4-Hydroxy-3a,7a-dimethyl-4-vinyloctahydro-1H-inden-1-one
CID 495707
(4R,7aS)-4-ethenyl-4-hydroxy-3a,7a-dimethyl-3,5,6,7-tetrahydro-2H-inden-1-one
CID 6712302
(1R,7aR)-1-[(2R)-1-[(1S,4R)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 57038339
(3aR,7aR)-1-[(2R)-1-(4-hydroxy-4-methylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59934824
(7aR)-1-[1-(4-hydroxy-4-methylcyclopent-2-en-1-yl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59934835
(1R,3aS,7aR)-1-[(2R)-1-[(4R)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59934843
(3aR,7aR)-1-[(2R)-1-[(4S)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59934860
(1R,7aS)-1-[(2R)-1-[(1S,4R)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70187057

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one?
The IUPAC name of (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one (CID 134975717) is (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one.
What is the SMILES notation for (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one?
The canonical SMILES for (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one is C=C[C@]1(O)CC[C@@H]2CC(=O)CC[C@@]21C.
What is the InChIKey of (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one?
The InChIKey is BWQFEVVNDYWBKB-USWWRNFRSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-12(14)7-4-9-8-10(13)5-6-11(9,12)2/h3,9,14H,1,4-8H2,2H3/t9-,11+,12+/m1/s1.
What are the key properties of (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one?
(1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one has a molecular weight of 194.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one is sourced from PubChem (CID 134975717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).