(1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol

C11H18O2 — CID 129192021

IUPAC(1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
SMILESC[C@]12CCC(O)C=C1CCC[C@@H]2O
InChIInChI=1S/C11H18O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7,9-10,12-13H,2-6H2,1H3/t9?,10-,11-/m0/s1
InChIKeyGEMVWTFQNXYPRO-DVRYWGNFSA-N
MW182.26 g/mol
LogP1.62
Rot. Bonds

About (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol

(1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol (PubChem CID 129192021) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol.

Molecular Properties

Compound Name(1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
PubChem CID129192021
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
SMILESC[C@]12CCC(O)C=C1CCC[C@@H]2O
InChIInChI=1S/C11H18O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7,9-10,12-13H,2-6H2,1H3/t9?,10-,11-/m0/s1
InChIKeyGEMVWTFQNXYPRO-DVRYWGNFSA-N
XLogP1.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
The IUPAC name of (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol (CID 129192021) is (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol.
What is the SMILES notation for (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
The canonical SMILES for (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol is C[C@]12CCC(O)C=C1CCC[C@@H]2O.
What is the InChIKey of (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
The InChIKey is GEMVWTFQNXYPRO-DVRYWGNFSA-N. The full InChI is InChI=1S/C11H18O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7,9-10,12-13H,2-6H2,1H3/t9?,10-,11-/m0/s1.
What are the key properties of (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
(1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol has a molecular weight of 182.26 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol is sourced from PubChem (CID 129192021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).