(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C10H13ClO2 — CID 131053691

IUPAC(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[C@@H]1C(=O)[C@H](Cl)[C@@H]2C=CC1(C)O2
InChIInChI=1S/C10H13ClO2/c1-3-6-9(12)8(11)7-4-5-10(6,2)13-7/h4-8H,3H2,1-2H3/t6-,7+,8-,10?/m1/s1
InChIKeyOVEGCYKYDSMQPQ-ULFAAJNHSA-N
MW200.66 g/mol
LogP1.92
Rot. Bonds1

About (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 131053691) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID131053691
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[C@@H]1C(=O)[C@H](Cl)[C@@H]2C=CC1(C)O2
InChIInChI=1S/C10H13ClO2/c1-3-6-9(12)8(11)7-4-5-10(6,2)13-7/h4-8H,3H2,1-2H3/t6-,7+,8-,10?/m1/s1
InChIKeyOVEGCYKYDSMQPQ-ULFAAJNHSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-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 (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 131053691) is (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC[C@@H]1C(=O)[C@H](Cl)[C@@H]2C=CC1(C)O2.
What is the InChIKey of (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is OVEGCYKYDSMQPQ-ULFAAJNHSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-3-6-9(12)8(11)7-4-5-10(6,2)13-7/h4-8H,3H2,1-2H3/t6-,7+,8-,10?/m1/s1.
What are the key properties of (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 200.66 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 131053691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).