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

C9H11ClO2 — CID 12922082

IUPAC(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1(C)C(=O)[C@H](Cl)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H11ClO2/c1-9(2)6-4-3-5(12-6)7(10)8(9)11/h3-7H,1-2H3/t5-,6+,7-/m1/s1
InChIKeyVRPHBMGOLURNSB-DSYKOEDSSA-N
MW186.64 g/mol
LogP1.53
Rot. Bonds

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

(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 12922082) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID12922082
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1(C)C(=O)[C@H](Cl)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H11ClO2/c1-9(2)6-4-3-5(12-6)7(10)8(9)11/h3-7H,1-2H3/t5-,6+,7-/m1/s1
InChIKeyVRPHBMGOLURNSB-DSYKOEDSSA-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 (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
(1R,4S,5S)-2,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10797139
(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100958643
(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101360973
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 130020467
2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 89307420
1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
CID 100930524
(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131053691
trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one
CID 18609647
4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167301
(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 101159985

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 12922082) is (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1(C)C(=O)[C@H](Cl)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is VRPHBMGOLURNSB-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-9(2)6-4-3-5(12-6)7(10)8(9)11/h3-7H,1-2H3/t5-,6+,7-/m1/s1.
What are the key properties of (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,4R,5R)-4-chloro-2,2-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 (1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 12922082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).