methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate

C16H16O5 — CID 132578028

IUPACmethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](c2ccccc2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C16H16O5/c1-20-15(18)16(19)9-12(10-5-3-2-4-6-10)11-7-8-13(17)14(11)21-16/h2-6,12,19H,7-9H2,1H3/t12-,16+/m0/s1
InChIKeyCHOBASZRBIEOAA-BLLLJJGKSA-N
MW288.30 g/mol
LogP1.67
Rot. Bonds2

About methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate

methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (PubChem CID 132578028) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
PubChem CID132578028
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](c2ccccc2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C16H16O5/c1-20-15(18)16(19)9-12(10-5-3-2-4-6-10)11-7-8-13(17)14(11)21-16/h2-6,12,19H,7-9H2,1H3/t12-,16+/m0/s1
InChIKeyCHOBASZRBIEOAA-BLLLJJGKSA-N
XLogP1.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate with MolForge

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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
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
Ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907003
Ethyl 4-(4-fluorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907006
ethyl 3-(3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl)-3-phenylpropanoate
CID 53370513
Diethyl 4-(4-fluorophenyl)-2-hydroxy-3,4-dihydropyran-2,6-dicarboxylate
CID 73673569
Diethyl 2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2,6-dicarboxylate
CID 73673570
Ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate
CID 118351346

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The IUPAC name of methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (CID 132578028) is methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is COC(=O)[C@@]1(O)C[C@@H](c2ccccc2)C2=C(O1)C(=O)CC2.
What is the InChIKey of methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The InChIKey is CHOBASZRBIEOAA-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H16O5/c1-20-15(18)16(19)9-12(10-5-3-2-4-6-10)11-7-8-13(17)14(11)21-16/h2-6,12,19H,7-9H2,1H3/t12-,16+/m0/s1.
What are the key properties of methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is sourced from PubChem (CID 132578028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).