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

C9H11ClO2 — CID 13167302

IUPAC(1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](Cl)[C@@H]2C=C[C@@]1(C)O2
InChIInChI=1S/C9H11ClO2/c1-5-8(11)7(10)6-3-4-9(5,2)12-6/h3-7H,1-2H3/t5-,6+,7-,9-/m1/s1
InChIKeyDKYYJPLBQZTTAT-JVZYCSMKSA-N
MW186.64 g/mol
LogP1.53
Rot. Bonds

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

(1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 13167302) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID13167302
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](Cl)[C@@H]2C=C[C@@]1(C)O2
InChIInChI=1S/C9H11ClO2/c1-5-8(11)7(10)6-3-4-9(5,2)12-6/h3-7H,1-2H3/t5-,6+,7-,9-/m1/s1
InChIKeyDKYYJPLBQZTTAT-JVZYCSMKSA-N
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.53
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)-4-chloro-1,2-dimethyl-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,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
CID 10419537
CID 10419537
(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)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 13167302) is (1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](Cl)[C@@H]2C=C[C@@]1(C)O2.
What is the InChIKey of (1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is DKYYJPLBQZTTAT-JVZYCSMKSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-5-8(11)7(10)6-3-4-9(5,2)12-6/h3-7H,1-2H3/t5-,6+,7-,9-/m1/s1.
What are the key properties of (1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 186.64 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 13167302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).