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

C16H15ClO5 — CID 132578031

IUPACmethyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](c2ccc(Cl)cc2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C16H15ClO5/c1-21-15(19)16(20)8-12(9-2-4-10(17)5-3-9)11-6-7-13(18)14(11)22-16/h2-5,12,20H,6-8H2,1H3/t12-,16+/m0/s1
InChIKeyVSHPTTAOKDRMBU-BLLLJJGKSA-N
MW322.74 g/mol
LogP2.32
Rot. Bonds2

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

methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (PubChem CID 132578031) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
PubChem CID132578031
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Namemethyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](c2ccc(Cl)cc2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C16H15ClO5/c1-21-15(19)16(20)8-12(9-2-4-10(17)5-3-9)11-6-7-13(18)14(11)22-16/h2-5,12,20H,6-8H2,1H3/t12-,16+/m0/s1
InChIKeyVSHPTTAOKDRMBU-BLLLJJGKSA-N
XLogP2.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Ethyl 4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907005
(6S)-6-[(4-chlorophenyl)methyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284595
Ethyl 6-acetyl-4-(4-chlorophenyl)-2-fluoro-3,4-dihydropyran-2-carboxylate
CID 118351409
4-(4-Chlorophenyl)-6-ethoxycarbonyl-2-fluoro-3,4-dihydropyran-2-carboxylic acid
CID 144605481
methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 11335840
methyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
CID 132578028
ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
CID 132578029
propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
CID 132578030
methyl (2R,4R)-4-(2-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
CID 132578033
Methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
CID 134843548
(2S,4S)-4-(4-chlorophenyl)-2-hydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 134851890
methyl 4-(3-chlorophenyl)-2-hydroxy-5-oxo-4,6,7,8-tetrahydro-3H-chromene-2-carboxylate
CID 135004412

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (CID 132578031) is methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is COC(=O)[C@@]1(O)C[C@@H](c2ccc(Cl)cc2)C2=C(O1)C(=O)CC2.
What is the InChIKey of methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The InChIKey is VSHPTTAOKDRMBU-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-21-15(19)16(20)8-12(9-2-4-10(17)5-3-9)11-6-7-13(18)14(11)22-16/h2-5,12,20H,6-8H2,1H3/t12-,16+/m0/s1.
What are the key properties of methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate has a molecular weight of 322.74 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-(4-chlorophenyl)-2-hydroxy-7-oxo-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is sourced from PubChem (CID 132578031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).