methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate

C17H24O4 — CID 53364458

IUPACmethyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](CC=C(C)C)C(C)=C(C(C)=O)C1=O
InChIInChI=1S/C17H24O4/c1-10(2)7-8-13-9-17(5,16(20)21-6)15(19)14(11(13)3)12(4)18/h7,13H,8-9H2,1-6H3/t13-,17+/m1/s1
InChIKeyYMVCNUGHVJVWPB-DYVFJYSZSA-N
MW292.38 g/mol
LogP3.02
Rot. Bonds4

About methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate

methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 53364458) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID53364458
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@H](CC=C(C)C)C(C)=C(C(C)=O)C1=O
InChIInChI=1S/C17H24O4/c1-10(2)7-8-13-9-17(5,16(20)21-6)15(19)14(11(13)3)12(4)18/h7,13H,8-9H2,1-6H3/t13-,17+/m1/s1
InChIKeyYMVCNUGHVJVWPB-DYVFJYSZSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Garcinielliptone O
CID 11246286
2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone
CID 73106016
methyl (1S,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145989231
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Methyl 5-(3-methoxy-3-oxopropyl)-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134132770
Methyl 5-[(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)methyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145051
methyl (1R,3S,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145979506
methyl (1R,3R,5S)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 145988157
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
methyl (1S,3R,4R,5S)-4-methyl-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate
CID 21590529

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 53364458) is methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(C)C[C@@H](CC=C(C)C)C(C)=C(C(C)=O)C1=O.
What is the InChIKey of methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is YMVCNUGHVJVWPB-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)7-8-13-9-17(5,16(20)21-6)15(19)14(11(13)3)12(4)18/h7,13H,8-9H2,1-6H3/t13-,17+/m1/s1.
What are the key properties of methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-acetyl-1,4-dimethyl-5-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 53364458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).