(1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one

C11H16O2 — CID 46217749

IUPAC(1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one
SMILESCC(C)[C@H]1OC(=O)[C@@H]2CC=C[C@H]1C2
InChIInChI=1S/C11H16O2/c1-7(2)10-8-4-3-5-9(6-8)11(12)13-10/h3-4,7-10H,5-6H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyOTJSPWCHRKGDCT-IVZWLZJFSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds1

About (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one

(1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one (PubChem CID 46217749) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one
PubChem CID46217749
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one
SMILESCC(C)[C@H]1OC(=O)[C@@H]2CC=C[C@H]1C2
InChIInChI=1S/C11H16O2/c1-7(2)10-8-4-3-5-9(6-8)11(12)13-10/h3-4,7-10H,5-6H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyOTJSPWCHRKGDCT-IVZWLZJFSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one?
The IUPAC name of (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one (CID 46217749) is (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one.
What is the SMILES notation for (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one?
The canonical SMILES for (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one is CC(C)[C@H]1OC(=O)[C@@H]2CC=C[C@H]1C2.
What is the InChIKey of (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one?
The InChIKey is OTJSPWCHRKGDCT-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(2)10-8-4-3-5-9(6-8)11(12)13-10/h3-4,7-10H,5-6H2,1-2H3/t8-,9+,10+/m0/s1.
What are the key properties of (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one?
(1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-propan-2-yl-3-oxabicyclo[3.3.1]non-6-en-2-one is sourced from PubChem (CID 46217749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).