(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

C12H20O — CID 176717147

IUPAC(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC1C[C@H](O)C=C2CCCCC21C
InChIInChI=1S/C12H20O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h8-9,11,13H,3-7H2,1-2H3/t9?,11-,12?/m0/s1
InChIKeyATSKLRMEMDVTKL-ZYXZCXLHSA-N
MW180.29 g/mol
LogP2.89
Rot. Bonds

About (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (PubChem CID 176717147) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID176717147
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC1C[C@H](O)C=C2CCCCC21C
InChIInChI=1S/C12H20O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h8-9,11,13H,3-7H2,1-2H3/t9?,11-,12?/m0/s1
InChIKeyATSKLRMEMDVTKL-ZYXZCXLHSA-N
XLogP2.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (CID 176717147) is (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is CC1C[C@H](O)C=C2CCCCC21C.
What is the InChIKey of (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The InChIKey is ATSKLRMEMDVTKL-ZYXZCXLHSA-N. The full InChI is InChI=1S/C12H20O/c1-9-7-11(13)8-10-5-3-4-6-12(9,10)2/h8-9,11,13H,3-7H2,1-2H3/t9?,11-,12?/m0/s1.
What are the key properties of (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol has a molecular weight of 180.29 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 176717147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).