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

C10H13ClO2 — CID 13167304

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

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

(1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 13167304) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID13167304
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name(1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[C@H]1C(=O)[C@@H](Cl)[C@@]2(C)C=C[C@@H]1O2
InChIInChI=1S/C10H13ClO2/c1-3-6-7-4-5-10(2,13-7)9(11)8(6)12/h4-7,9H,3H2,1-2H3/t6-,7+,9-,10-/m1/s1
InChIKeyJPZGTCCKLZESNR-BKFJMODKSA-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 (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

(1R,5S)-2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 7057469
(1R,5S)-1-but-3-enyl-2,2,4,4-tetrachloro-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 7057471
(1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11716364
(1R,2S,5S)-2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579881
(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11557494
(1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11564912
(1R,2R,4R,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11571985
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
(1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11695160
(1R,2S,4R,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12669584
(1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12669588
(1S,2R,4S,5R)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102330868

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 13167304) is (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC[C@H]1C(=O)[C@@H](Cl)[C@@]2(C)C=C[C@@H]1O2.
What is the InChIKey of (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is JPZGTCCKLZESNR-BKFJMODKSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-3-6-7-4-5-10(2,13-7)9(11)8(6)12/h4-7,9H,3H2,1-2H3/t6-,7+,9-,10-/m1/s1.
What are the key properties of (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-2-chloro-4-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 (1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 13167304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).