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

C13H22O2 — CID 175519437

IUPAC2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol
SMILESCC1CC2CCCC=C2C(O)(O)C1(C)C
InChIInChI=1S/C13H22O2/c1-9-8-10-6-4-5-7-11(10)13(14,15)12(9,2)3/h7,9-10,14-15H,4-6,8H2,1-3H3
InChIKeyQRWRGHZUPPGFFA-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.46
Rot. Bonds

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

2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol (PubChem CID 175519437) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol.

Molecular Properties

Compound Name2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol
PubChem CID175519437
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol
SMILESCC1CC2CCCC=C2C(O)(O)C1(C)C
InChIInChI=1S/C13H22O2/c1-9-8-10-6-4-5-7-11(10)13(14,15)12(9,2)3/h7,9-10,14-15H,4-6,8H2,1-3H3
InChIKeyQRWRGHZUPPGFFA-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol?
The IUPAC name of 2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol (CID 175519437) is 2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol.
What is the SMILES notation for 2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol?
The canonical SMILES for 2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol is CC1CC2CCCC=C2C(O)(O)C1(C)C.
What is the InChIKey of 2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol?
The InChIKey is QRWRGHZUPPGFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-8-10-6-4-5-7-11(10)13(14,15)12(9,2)3/h7,9-10,14-15H,4-6,8H2,1-3H3.
What are the key properties of 2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol?
2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol has a molecular weight of 210.32 g/mol, XLogP of 2.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol is sourced from PubChem (CID 175519437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).