(2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol

C12H16O — CID 131856986

IUPAC(2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol
SMILESO[C@@H]1CCC[C@H]2C=CC[C@H]3C=CC132
InChIInChI=1S/C12H16O/c13-11-6-2-5-9-3-1-4-10-7-8-12(9,10)11/h1,3,7-11,13H,2,4-6H2/t9-,10+,11-,12?/m1/s1
InChIKeyZYXDSWWSQJYPJV-FBTJUVTCSA-N
MW176.26 g/mol
LogP2.28
Rot. Bonds

About (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol

(2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol (PubChem CID 131856986) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol.

Molecular Properties

Compound Name(2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol
PubChem CID131856986
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol
SMILESO[C@@H]1CCC[C@H]2C=CC[C@H]3C=CC132
InChIInChI=1S/C12H16O/c13-11-6-2-5-9-3-1-4-10-7-8-12(9,10)11/h1,3,7-11,13H,2,4-6H2/t9-,10+,11-,12?/m1/s1
InChIKeyZYXDSWWSQJYPJV-FBTJUVTCSA-N
XLogP2.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Deoxycapsidiol
CID 14486926
2,2,6,8-Tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 20197108
3beta-7-Drimene-3,11-diol
CID 14433088
(1R,4aS,8aR)-6-Isopropyl-8a-methyl-4-methylene-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 527304
1,1,4a-Trimethyl-5-(4,8,12-trimethyl-trideca-3,7,11-trienyl)-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-2-ol
CID 44314201
(1S,2R,4aR,5R,8aS)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-1,5-diol
CID 44559491
(1R,2R,7S,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 155527301
Aristol-9-en-3-ol
CID 91747184
(-)-(1S,6S,9R,10R)-9alpha-Hydroxyamorpha-4,7(11)-diene
CID 91751296
(1S,4aR,6S,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 11117573
Fgpdtarjoxrwjd-rrfjbimhsa-
CID 11435962
(1R,6S,8aR)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-ol
CID 21575628

Frequently Asked Questions

What is the IUPAC name of (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol?
The IUPAC name of (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol (CID 131856986) is (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol.
What is the SMILES notation for (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol?
The canonical SMILES for (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol is O[C@@H]1CCC[C@H]2C=CC[C@H]3C=CC132.
What is the InChIKey of (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol?
The InChIKey is ZYXDSWWSQJYPJV-FBTJUVTCSA-N. The full InChI is InChI=1S/C12H16O/c13-11-6-2-5-9-3-1-4-10-7-8-12(9,10)11/h1,3,7-11,13H,2,4-6H2/t9-,10+,11-,12?/m1/s1.
What are the key properties of (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol?
(2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol has a molecular weight of 176.26 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,5aS,9R)-3,5a,6,7,8,9-hexahydro-2aH-cyclobuta[i]naphthalen-9-ol is sourced from PubChem (CID 131856986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).