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

C17H18O5 — CID 132578029

IUPACethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCCOC(=O)[C@@]1(O)C[C@@H](c2ccccc2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C17H18O5/c1-2-21-16(19)17(20)10-13(11-6-4-3-5-7-11)12-8-9-14(18)15(12)22-17/h3-7,13,20H,2,8-10H2,1H3/t13-,17+/m0/s1
InChIKeyHDZZIEFNFKGNRO-SUMWQHHRSA-N
MW302.33 g/mol
LogP2.06
Rot. Bonds3

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

ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (PubChem CID 132578029) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
PubChem CID132578029
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Nameethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCCOC(=O)[C@@]1(O)C[C@@H](c2ccccc2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C17H18O5/c1-2-21-16(19)17(20)10-13(11-6-4-3-5-7-11)12-8-9-14(18)15(12)22-17/h3-7,13,20H,2,8-10H2,1H3/t13-,17+/m0/s1
InChIKeyHDZZIEFNFKGNRO-SUMWQHHRSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (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
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
(6S)-6-benzyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284593
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 ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The IUPAC name of ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (CID 132578029) is ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The canonical SMILES for ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is CCOC(=O)[C@@]1(O)C[C@@H](c2ccccc2)C2=C(O1)C(=O)CC2.
What is the InChIKey of ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The InChIKey is HDZZIEFNFKGNRO-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H18O5/c1-2-21-16(19)17(20)10-13(11-6-4-3-5-7-11)12-8-9-14(18)15(12)22-17/h3-7,13,20H,2,8-10H2,1H3/t13-,17+/m0/s1.
What are the key properties of ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is sourced from PubChem (CID 132578029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).