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

C9H10Cl2O2 — CID 98100366

IUPAC(1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@]12C=C[C@](C)(O1)[C@@H](Cl)C(=O)[C@H]2Cl
InChIInChI=1S/C9H10Cl2O2/c1-8-3-4-9(2,13-8)7(11)5(12)6(8)10/h3-4,6-7H,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeyPXHBVEGSUFMYSU-KZVJFYERSA-N
MW221.08 g/mol
LogP1.89
Rot. Bonds

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

(1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 98100366) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is (1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID98100366
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name(1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@]12C=C[C@](C)(O1)[C@@H](Cl)C(=O)[C@H]2Cl
InChIInChI=1S/C9H10Cl2O2/c1-8-3-4-9(2,13-8)7(11)5(12)6(8)10/h3-4,6-7H,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeyPXHBVEGSUFMYSU-KZVJFYERSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 51.89
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,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628478
(3aS,4S,7S,7aS)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070659
4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 2863775
(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99804025
(3aR,4R,7S,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167301
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 98100366) is (1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@]12C=C[C@](C)(O1)[C@@H](Cl)C(=O)[C@H]2Cl.
What is the InChIKey of (1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is PXHBVEGSUFMYSU-KZVJFYERSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c1-8-3-4-9(2,13-8)7(11)5(12)6(8)10/h3-4,6-7H,1-2H3/t6-,7+,8-,9-/m0/s1.
What are the key properties of (1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 221.08 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 98100366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).