(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

C9H16O — CID 102059632

IUPAC(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESO[C@]12CCCCC1CCC2
InChIInChI=1S/C9H16O/c10-9-6-2-1-4-8(9)5-3-7-9/h8,10H,1-7H2/t8?,9-/m0/s1
InChIKeyKMGJVGCSNRGWHH-GKAPJAKFSA-N
MW140.23 g/mol
LogP2.09
Rot. Bonds

About (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol

(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (PubChem CID 102059632) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.

Molecular Properties

Compound Name(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
PubChem CID102059632
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
SMILESO[C@]12CCCCC1CCC2
InChIInChI=1S/C9H16O/c10-9-6-2-1-4-8(9)5-3-7-9/h8,10H,1-7H2/t8?,9-/m0/s1
InChIKeyKMGJVGCSNRGWHH-GKAPJAKFSA-N
XLogP2.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol with MolForge

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Related Compounds

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CID 173416259
(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 6936934
4-cyclopentylazepan-4-ol
CID 83684103
1-cycloheptyl-4-ethylcycloheptan-1-ol
CID 82929121
2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol chloride
CID 44665065
4-cyclohexylpiperidin-4-ol
CID 44598718
1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ol
CID 70541295
4-cycloheptyl-1-methylpiperidin-4-ol
CID 82928068
1-cycloheptyl-3-(trifluoromethyl)cycloheptan-1-ol
CID 152741278
4-cyclopentyl-1-ethylazepan-4-ol
CID 65077802
(2S,3aR,7aR)-2-methyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 101060141
3-cyclohexylpyrrolidin-3-ol;hydrochloride
CID 3051561

Frequently Asked Questions

What is the IUPAC name of (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The IUPAC name of (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol (CID 102059632) is (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol.
What is the SMILES notation for (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The canonical SMILES for (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is O[C@]12CCCCC1CCC2.
What is the InChIKey of (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
The InChIKey is KMGJVGCSNRGWHH-GKAPJAKFSA-N. The full InChI is InChI=1S/C9H16O/c10-9-6-2-1-4-8(9)5-3-7-9/h8,10H,1-7H2/t8?,9-/m0/s1.
What are the key properties of (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol?
(3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol has a molecular weight of 140.23 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol is sourced from PubChem (CID 102059632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).