1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one

C11H16O2 — CID 123294978

IUPAC1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C1C(=O)CCC2(C)C(O)CCC12
InChIInChI=1S/C11H16O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h8,10,13H,1,3-6H2,2H3
InChIKeyDDNKBSAPQQPVIP-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.68
Rot. Bonds

About 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one

1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one (PubChem CID 123294978) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one.

Molecular Properties

Compound Name1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
PubChem CID123294978
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C1C(=O)CCC2(C)C(O)CCC12
InChIInChI=1S/C11H16O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h8,10,13H,1,3-6H2,2H3
InChIKeyDDNKBSAPQQPVIP-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
CID 189528
1-(3-Hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl)ethanone
CID 12308852
Teclenone A
CID 637008
Teclenone B
CID 10354116
1-((3S,3aR,5R,7aS)-Octahydro-3-hydroxy-7a-methyl-5-(1-methylethenyl)-3aH-inden-3a-yl)ethanone
CID 5316283
(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
CID 166627857
(1S,2R,4S,5S)-2-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-en-7-one
CID 10633587
3-hydroxy-3a-methyl-1,2,3,3a,4,5,8,9,9a,9b-decahydro-7H-cyclopenta[a]naphthalen-7-one
CID 4419475
1-[(1S,3aR,7S,7aS)-3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]-2-methylprop-2-en-1-one
CID 101696495
2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid
CID 162885358
1-(3a-hydroxy-7,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl)-2-methylprop-2-en-1-one
CID 14414079
3a-ethyl-3-hydroxy-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 44296279

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The IUPAC name of 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one (CID 123294978) is 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one.
What is the SMILES notation for 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The canonical SMILES for 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one is C=C1C(=O)CCC2(C)C(O)CCC12.
What is the InChIKey of 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The InChIKey is DDNKBSAPQQPVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-8-3-4-10(13)11(8,2)6-5-9(7)12/h8,10,13H,1,3-6H2,2H3.
What are the key properties of 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one has a molecular weight of 180.25 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one is sourced from PubChem (CID 123294978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).