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

C12H20O2 — CID 12044085

IUPAC(1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
SMILESC[C@H]1CC[C@H](O)[C@@]2(C)CC[C@H](O)C=C12
InChIInChI=1S/C12H20O2/c1-8-3-4-11(14)12(2)6-5-9(13)7-10(8)12/h7-9,11,13-14H,3-6H2,1-2H3/t8-,9-,11-,12-/m0/s1
InChIKeyQIOGNASFPVVZJD-QSFUFRPTSA-N
MW196.29 g/mol
LogP1.86
Rot. Bonds

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

(1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol (PubChem CID 12044085) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol.

Molecular Properties

Compound Name(1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
PubChem CID12044085
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol
SMILESC[C@H]1CC[C@H](O)[C@@]2(C)CC[C@H](O)C=C12
InChIInChI=1S/C12H20O2/c1-8-3-4-11(14)12(2)6-5-9(13)7-10(8)12/h7-9,11,13-14H,3-6H2,1-2H3/t8-,9-,11-,12-/m0/s1
InChIKeyQIOGNASFPVVZJD-QSFUFRPTSA-N
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.86
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,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
The IUPAC name of (1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol (CID 12044085) is (1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol.
What is the SMILES notation for (1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
The canonical SMILES for (1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol is C[C@H]1CC[C@H](O)[C@@]2(C)CC[C@H](O)C=C12.
What is the InChIKey of (1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
The InChIKey is QIOGNASFPVVZJD-QSFUFRPTSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-3-4-11(14)12(2)6-5-9(13)7-10(8)12/h7-9,11,13-14H,3-6H2,1-2H3/t8-,9-,11-,12-/m0/s1.
What are the key properties of (1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol?
(1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol has a molecular weight of 196.29 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,8aS)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-1,6-diol is sourced from PubChem (CID 12044085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).