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

C16H16O5 — CID 134843548

IUPACmethyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCOC(=O)C1(O)CC(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
InChIKeyCHOBASZRBIEOAA-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.67
Rot. Bonds2

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

methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (PubChem CID 134843548) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
PubChem CID134843548
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate
SMILESCOC(=O)C1(O)CC(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
InChIKeyCHOBASZRBIEOAA-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The IUPAC name of methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate (CID 134843548) is methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The canonical SMILES for methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is COC(=O)C1(O)CC(c2ccccc2)C2=C(O1)C(=O)CC2.
What is the InChIKey of methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
The InChIKey is CHOBASZRBIEOAA-UHFFFAOYSA-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.
What are the key properties of methyl 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate?
methyl 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 2-hydroxy-7-oxo-4-phenyl-3,4,5,6-tetrahydrocyclopenta[b]pyran-2-carboxylate is sourced from PubChem (CID 134843548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).