(3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one

C12H16O2 — CID 15276081

IUPAC(3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one
SMILESC=C=C1CC[C@@]2(C)C(=O)CCC[C@@]12O
InChIInChI=1S/C12H16O2/c1-3-9-6-8-11(2)10(13)5-4-7-12(9,11)14/h14H,1,4-8H2,2H3/t11-,12+/m0/s1
InChIKeyZLCCGRCUKGWYMI-NWDGAFQWSA-N
MW192.26 g/mol
LogP1.98
Rot. Bonds

About (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one

(3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one (PubChem CID 15276081) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one.

Molecular Properties

Compound Name(3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one
PubChem CID15276081
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one
SMILESC=C=C1CC[C@@]2(C)C(=O)CCC[C@@]12O
InChIInChI=1S/C12H16O2/c1-3-9-6-8-11(2)10(13)5-4-7-12(9,11)14/h14H,1,4-8H2,2H3/t11-,12+/m0/s1
InChIKeyZLCCGRCUKGWYMI-NWDGAFQWSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one with MolForge

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Related Compounds

5-Hydroxylucinone
CID 11379368
(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one
CID 11830031
(3aR,7aS)-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 13396692
(1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one
CID 134975717
10-Ethenyl-10-hydroxyspiro[4.5]decan-6-one
CID 155931172
3-Hydroxy-2,2-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 155931426
3-Ethenyl-3-hydroxy-2,2-dimethylcyclohexan-1-one
CID 155932976
(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
(3aS,7aR)-3a-hydroxy-7a-methyl-1-methylidene-3,4,6,7-tetrahydro-2H-inden-5-one
CID 10261709
3a-Hydroxy-7a-methyl-1,2,3,4,6,7-hexahydroinden-5-one
CID 20350004

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one?
The IUPAC name of (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one (CID 15276081) is (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one.
What is the SMILES notation for (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one?
The canonical SMILES for (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one is C=C=C1CC[C@@]2(C)C(=O)CCC[C@@]12O.
What is the InChIKey of (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one?
The InChIKey is ZLCCGRCUKGWYMI-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-9-6-8-11(2)10(13)5-4-7-12(9,11)14/h14H,1,4-8H2,2H3/t11-,12+/m0/s1.
What are the key properties of (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one?
(3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one has a molecular weight of 192.26 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-ethenylidene-7a-hydroxy-3a-methyl-3,5,6,7-tetrahydro-2H-inden-4-one is sourced from PubChem (CID 15276081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).