(1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol

C10H16O2 — CID 14829018

IUPAC(1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
SMILESCC1(C)[C@@H]2C[C@H]1C(CO)=C[C@H]2O
InChIInChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h3,7-9,11-12H,4-5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyUINQEKTYJJUDKB-DJLDLDEBSA-N
MW168.24 g/mol
LogP0.94
Rot. Bonds1

About (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol

(1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol (PubChem CID 14829018) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol.

Molecular Properties

Compound Name(1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
PubChem CID14829018
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
SMILESCC1(C)[C@@H]2C[C@H]1C(CO)=C[C@H]2O
InChIInChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h3,7-9,11-12H,4-5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyUINQEKTYJJUDKB-DJLDLDEBSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol 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,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol?
The IUPAC name of (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol (CID 14829018) is (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol.
What is the SMILES notation for (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol?
The canonical SMILES for (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol is CC1(C)[C@@H]2C[C@H]1C(CO)=C[C@H]2O.
What is the InChIKey of (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol?
The InChIKey is UINQEKTYJJUDKB-DJLDLDEBSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h3,7-9,11-12H,4-5H2,1-2H3/t7-,8+,9+/m0/s1.
What are the key properties of (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol?
(1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol has a molecular weight of 168.24 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol is sourced from PubChem (CID 14829018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).