methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate

C16H18O5 — CID 164671508

IUPACmethyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](c2ccccc2)C(C(C)=O)=C(C)O1
InChIInChI=1S/C16H18O5/c1-10(17)14-11(2)21-16(19,15(18)20-3)9-13(14)12-7-5-4-6-8-12/h4-8,13,19H,9H2,1-3H3/t13-,16?/m0/s1
InChIKeyRSCPTWBDGQDDSP-KNVGNIICSA-N
MW290.31 g/mol
LogP1.92
Rot. Bonds3

About methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate

methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate (PubChem CID 164671508) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate
PubChem CID164671508
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Namemethyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate
SMILESCOC(=O)C1(O)C[C@@H](c2ccccc2)C(C(C)=O)=C(C)O1
InChIInChI=1S/C16H18O5/c1-10(17)14-11(2)21-16(19,15(18)20-3)9-13(14)12-7-5-4-6-8-12/h4-8,13,19H,9H2,1-3H3/t13-,16?/m0/s1
InChIKeyRSCPTWBDGQDDSP-KNVGNIICSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
CID 14235025
Benzenebutanoic acid, gamma-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-
CID 21290548
Benzeneheptanoic acid, zeta-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-
CID 24834616
7-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-(4-fluorophenyl)heptanoic acid
CID 44311063
2,5-dihydroxy-3-methoxy-6-[(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione
CID 139051454
2,5-dihydroxy-3-methoxy-6-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione
CID 139051455
2,5-Dihydroxy-3-methoxy-6-[4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carbonyl]cyclohexa-2,5-diene-1,4-dione
CID 145954245
4-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-4-phenylbutyric acid
CID 14651334
7-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-phenylheptanoic acid
CID 44311014
methyl 3-(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
CID 71825911
5-Phenyl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentanoic acid
CID 44310488
Ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907003

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate?
The IUPAC name of methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate (CID 164671508) is methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate.
What is the SMILES notation for methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate?
The canonical SMILES for methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate is COC(=O)C1(O)C[C@@H](c2ccccc2)C(C(C)=O)=C(C)O1.
What is the InChIKey of methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate?
The InChIKey is RSCPTWBDGQDDSP-KNVGNIICSA-N. The full InChI is InChI=1S/C16H18O5/c1-10(17)14-11(2)21-16(19,15(18)20-3)9-13(14)12-7-5-4-6-8-12/h4-8,13,19H,9H2,1-3H3/t13-,16?/m0/s1.
What are the key properties of methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate?
methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-acetyl-2-hydroxy-6-methyl-4-phenyl-3,4-dihydropyran-2-carboxylate is sourced from PubChem (CID 164671508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).