methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C16H22O4 — CID 56600908

IUPACmethyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/CO
InChIInChI=1S/C16H22O4/c1-11(8-10-17)5-6-13-12(2)14(18)7-9-16(13,3)15(19)20-4/h5-6,8,17H,7,9-10H2,1-4H3/b6-5+,11-8+/t16-/m0/s1
InChIKeyFSAQRVWITKUFHM-DQMMQCPGSA-N
MW278.35 g/mol
LogP2.34
Rot. Bonds4

About methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 56600908) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID56600908
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/CO
InChIInChI=1S/C16H22O4/c1-11(8-10-17)5-6-13-12(2)14(18)7-9-16(13,3)15(19)20-4/h5-6,8,17H,7,9-10H2,1-4H3/b6-5+,11-8+/t16-/m0/s1
InChIKeyFSAQRVWITKUFHM-DQMMQCPGSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Trisporic acid
CID 6450220
4-(Hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one
CID 162884130
2-Cyclohexene-1-carboxylic acid, 2-(4-carboxy-3-methyl-1,3-butadienyl)-1,3-dimethyl-4-oxo-, (E,E)-
CID 6446851
methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methyl-pent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945144
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
Apotrisporol
CID 101536859
Apotrisporol C
CID 139588523
methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate
CID 162866858
methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 162905899

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 56600908) is methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)[C@@]1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/CO.
What is the InChIKey of methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is FSAQRVWITKUFHM-DQMMQCPGSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(8-10-17)5-6-13-12(2)14(18)7-9-16(13,3)15(19)20-4/h5-6,8,17H,7,9-10H2,1-4H3/b6-5+,11-8+/t16-/m0/s1.
What are the key properties of methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 56600908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).