1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol

C13H22O2 — CID 175519434

IUPAC1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol
SMILESCC1CC2CCCC=C2C(C)(O)C1(C)O
InChIInChI=1S/C13H22O2/c1-9-8-10-6-4-5-7-11(10)13(3,15)12(9,2)14/h7,9-10,14-15H,4-6,8H2,1-3H3
InChIKeyGRWYJOCYXKHOBQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.25
Rot. Bonds

About 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol

1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol (PubChem CID 175519434) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol
PubChem CID175519434
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol
SMILESCC1CC2CCCC=C2C(C)(O)C1(C)O
InChIInChI=1S/C13H22O2/c1-9-8-10-6-4-5-7-11(10)13(3,15)12(9,2)14/h7,9-10,14-15H,4-6,8H2,1-3H3
InChIKeyGRWYJOCYXKHOBQ-UHFFFAOYSA-N
XLogP2.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol?
The IUPAC name of 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol (CID 175519434) is 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol.
What is the SMILES notation for 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol?
The canonical SMILES for 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol is CC1CC2CCCC=C2C(C)(O)C1(C)O.
What is the InChIKey of 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol?
The InChIKey is GRWYJOCYXKHOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-8-10-6-4-5-7-11(10)13(3,15)12(9,2)14/h7,9-10,14-15H,4-6,8H2,1-3H3.
What are the key properties of 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol?
1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol has a molecular weight of 210.32 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,2-diol is sourced from PubChem (CID 175519434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).