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

C18H20O5 — CID 132578030

IUPACpropan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCC(C)OC(=O)[C@@]1(O)C[C@@H](c2ccccc2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C18H20O5/c1-11(2)22-17(20)18(21)10-14(12-6-4-3-5-7-12)13-8-9-15(19)16(13)23-18/h3-7,11,14,21H,8-10H2,1-2H3/t14-,18+/m0/s1
InChIKeyBPOXQSXZQSDKGW-KBXCAEBGSA-N
MW316.35 g/mol
LogP2.45
Rot. Bonds3

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

propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (PubChem CID 132578030) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
PubChem CID132578030
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namepropan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCC(C)OC(=O)[C@@]1(O)C[C@@H](c2ccccc2)C2=C(O1)C(=O)CC2
InChIInChI=1S/C18H20O5/c1-11(2)22-17(20)18(21)10-14(12-6-4-3-5-7-12)13-8-9-15(19)16(13)23-18/h3-7,11,14,21H,8-10H2,1-2H3/t14-,18+/m0/s1
InChIKeyBPOXQSXZQSDKGW-KBXCAEBGSA-N
XLogP2.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (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
3-hydroxy-2-phenethyl-4-(1-phenylpropyl)-2H-furan-5-one
CID 54687916
3-hydroxy-4-(2-methyl-1-phenyl-propyl)-2-(3-phenylpropyl)-2H-furan-5-one
CID 54691201
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (CID 132578030) is propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is CC(C)OC(=O)[C@@]1(O)C[C@@H](c2ccccc2)C2=C(O1)C(=O)CC2.
What is the InChIKey of propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The InChIKey is BPOXQSXZQSDKGW-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H20O5/c1-11(2)22-17(20)18(21)10-14(12-6-4-3-5-7-12)13-8-9-15(19)16(13)23-18/h3-7,11,14,21H,8-10H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is sourced from PubChem (CID 132578030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).