(1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one

C12H20O3 — CID 102087487

IUPAC(1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one
SMILESCC(C)[C@@]12CC(=O)[C@@H]1O[C@H](C)C[C@@H](C)O2
InChIInChI=1S/C12H20O3/c1-7(2)12-6-10(13)11(12)14-8(3)5-9(4)15-12/h7-9,11H,5-6H2,1-4H3/t8-,9-,11+,12+/m1/s1
InChIKeyOERQCJFBJWZDBU-LSKIRQOJSA-N
MW212.29 g/mol
LogP1.94
Rot. Bonds1

About (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one

(1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one (PubChem CID 102087487) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one.

Molecular Properties

Compound Name(1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one
PubChem CID102087487
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one
SMILESCC(C)[C@@]12CC(=O)[C@@H]1O[C@H](C)C[C@@H](C)O2
InChIInChI=1S/C12H20O3/c1-7(2)12-6-10(13)11(12)14-8(3)5-9(4)15-12/h7-9,11H,5-6H2,1-4H3/t8-,9-,11+,12+/m1/s1
InChIKeyOERQCJFBJWZDBU-LSKIRQOJSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-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,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one?
The IUPAC name of (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one (CID 102087487) is (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one.
What is the SMILES notation for (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one?
The canonical SMILES for (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one is CC(C)[C@@]12CC(=O)[C@@H]1O[C@H](C)C[C@@H](C)O2.
What is the InChIKey of (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one?
The InChIKey is OERQCJFBJWZDBU-LSKIRQOJSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)12-6-10(13)11(12)14-8(3)5-9(4)15-12/h7-9,11H,5-6H2,1-4H3/t8-,9-,11+,12+/m1/s1.
What are the key properties of (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one?
(1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one has a molecular weight of 212.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7R)-3,5-dimethyl-1-propan-2-yl-2,6-dioxabicyclo[5.2.0]nonan-8-one is sourced from PubChem (CID 102087487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).