(1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

C10H16O3 — CID 135041078

IUPAC(1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)C[C@@H]2C(CCO)C(=O)O[C@@H]21
InChIInChI=1S/C10H16O3/c1-10(2)5-7-6(3-4-11)9(12)13-8(7)10/h6-8,11H,3-5H2,1-2H3/t6?,7-,8+/m1/s1
InChIKeyOBICPKIBNHWVGI-VVXQKDJTSA-N
MW184.23 g/mol
LogP0.96
Rot. Bonds2

About (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

(1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 135041078) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name(1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID135041078
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESCC1(C)C[C@@H]2C(CCO)C(=O)O[C@@H]21
InChIInChI=1S/C10H16O3/c1-10(2)5-7-6(3-4-11)9(12)13-8(7)10/h6-8,11H,3-5H2,1-2H3/t6?,7-,8+/m1/s1
InChIKeyOBICPKIBNHWVGI-VVXQKDJTSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one 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,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The IUPAC name of (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 135041078) is (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The canonical SMILES for (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is CC1(C)C[C@@H]2C(CCO)C(=O)O[C@@H]21.
What is the InChIKey of (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is OBICPKIBNHWVGI-VVXQKDJTSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)5-7-6(3-4-11)9(12)13-8(7)10/h6-8,11H,3-5H2,1-2H3/t6?,7-,8+/m1/s1.
What are the key properties of (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
(1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 184.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(2-hydroxyethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 135041078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).