(5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one

C9H13ClO3 — CID 132820611

IUPAC(5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1(OC)C(Cl)=CC(=O)C[C@@H]1C
InChIInChI=1S/C9H13ClO3/c1-6-4-7(11)5-8(10)9(6,12-2)13-3/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyXFAIVDPLMLKMKK-LURJTMIESA-N
MW204.65 g/mol
LogP1.71
Rot. Bonds2

About (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one

(5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one (PubChem CID 132820611) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
PubChem CID132820611
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Name(5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1(OC)C(Cl)=CC(=O)C[C@@H]1C
InChIInChI=1S/C9H13ClO3/c1-6-4-7(11)5-8(10)9(6,12-2)13-3/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyXFAIVDPLMLKMKK-LURJTMIESA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one
CID 132820609
(2S,5'R)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 67096429
(2S,5'R)-3'-amino-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254070
(5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one
CID 144564146
3-methoxy-4-methylcyclopent-2-en-1-one
CID 574103
7-chloro-4,6-dimethoxy-5'-methyl-3'-pyrrolidin-1-ylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 633724
dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
CID 15338544
(2S,5'R)-7-chloro-3'-[2-(3,5-dichlorophenyl)hydrazinyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 118254211
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-pentoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 25171427
7-chloro-3'-[(3-ethylphenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 91564943
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
2,3,4-trimethoxy-5-methyl-4-propan-2-yloxycyclohex-2-en-1-one
CID 118674604

Frequently Asked Questions

What is the IUPAC name of (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one (CID 132820611) is (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one is COC1(OC)C(Cl)=CC(=O)C[C@@H]1C.
What is the InChIKey of (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is XFAIVDPLMLKMKK-LURJTMIESA-N. The full InChI is InChI=1S/C9H13ClO3/c1-6-4-7(11)5-8(10)9(6,12-2)13-3/h5-6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one?
(5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 204.65 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 132820611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).