(1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol

C10H18O2 — CID 12527626

IUPAC(1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol
SMILESCC1(C)[C@@H]2C[C@@H](O)[C@@](C)(O)C[C@@H]21
InChIInChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1
InChIKeyAHVKNBRJVKCGKJ-JIOCBJNQSA-N
MW170.25 g/mol
LogP1.16
Rot. Bonds

About (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol

(1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol (PubChem CID 12527626) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol.

Molecular Properties

Compound Name(1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol
PubChem CID12527626
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol
SMILESCC1(C)[C@@H]2C[C@@H](O)[C@@](C)(O)C[C@@H]21
InChIInChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1
InChIKeyAHVKNBRJVKCGKJ-JIOCBJNQSA-N
XLogP1.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-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 (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol?
The IUPAC name of (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol (CID 12527626) is (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol.
What is the SMILES notation for (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol?
The canonical SMILES for (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol is CC1(C)[C@@H]2C[C@@H](O)[C@@](C)(O)C[C@@H]21.
What is the InChIKey of (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol?
The InChIKey is AHVKNBRJVKCGKJ-JIOCBJNQSA-N. The full InChI is InChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1.
What are the key properties of (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol?
(1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol has a molecular weight of 170.25 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol is sourced from PubChem (CID 12527626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).