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

C10H14O2 — CID 100958129

IUPAC4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCC1=CC(=O)C2CCCC(O)C12
InChIInChI=1S/C10H14O2/c1-6-5-9(12)7-3-2-4-8(11)10(6)7/h5,7-8,10-11H,2-4H2,1H3
InChIKeyHYSNLERNPAVBLE-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.29
Rot. Bonds

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

4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one (PubChem CID 100958129) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
PubChem CID100958129
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCC1=CC(=O)C2CCCC(O)C12
InChIInChI=1S/C10H14O2/c1-6-5-9(12)7-3-2-4-8(11)10(6)7/h5,7-8,10-11H,2-4H2,1H3
InChIKeyHYSNLERNPAVBLE-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-3-(dimethylamino)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 100963048
1-hydroxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one
CID 130142933
(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10607509
2-(3,5-dimethylphenyl)cyclopentan-1-ol
CID 2758611
cis-(1R,2R)-2-(4-methylphenyl)cyclopentan-1-ol
CID 26594915
(3aS,6aR)-3,5,5-trimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101187822
8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one
CID 78385767
(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
CID 130765269
3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 123657491
(4S,6S)-4-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
CID 130858490
7-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 15193220
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
The IUPAC name of 4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one (CID 100958129) is 4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one.
What is the SMILES notation for 4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
The canonical SMILES for 4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one is CC1=CC(=O)C2CCCC(O)C12.
What is the InChIKey of 4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
The InChIKey is HYSNLERNPAVBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-5-9(12)7-3-2-4-8(11)10(6)7/h5,7-8,10-11H,2-4H2,1H3.
What are the key properties of 4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 100958129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).