ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate

C21H18O5 — CID 45257855

IUPACethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2c(c(=O)oc3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C21H18O5/c1-2-24-20(22)15-12-25-19-14-10-6-7-11-16(14)26-21(23)18(19)17(15)13-8-4-3-5-9-13/h3-11,15,17H,2,12H2,1H3/t15-,17+/m1/s1
InChIKeyBNGKWMARGPIWIX-WBVHZDCISA-N
MW350.37 g/mol
LogP3.50
Rot. Bonds3

About ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate

ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate (PubChem CID 45257855) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
PubChem CID45257855
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Nameethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
SMILESCCOC(=O)[C@@H]1COc2c(c(=O)oc3ccccc23)[C@H]1c1ccccc1
InChIInChI=1S/C21H18O5/c1-2-24-20(22)15-12-25-19-14-10-6-7-11-16(14)26-21(23)18(19)17(15)13-8-4-3-5-9-13/h3-11,15,17H,2,12H2,1H3/t15-,17+/m1/s1
InChIKeyBNGKWMARGPIWIX-WBVHZDCISA-N
XLogP3.50
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

butyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257856
methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257851
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
ethyl (2S,3R)-4-oxo-3-pyridin-3-yl-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544596
ethyl 3-(5-methylfuran-2-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754395
ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753896
ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
CID 71461171
ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544275
ethyl 3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753713
ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045554
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754351
ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544463

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate (CID 45257855) is ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate is CCOC(=O)[C@@H]1COc2c(c(=O)oc3ccccc23)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
The InChIKey is BNGKWMARGPIWIX-WBVHZDCISA-N. The full InChI is InChI=1S/C21H18O5/c1-2-24-20(22)15-12-25-19-14-10-6-7-11-16(14)26-21(23)18(19)17(15)13-8-4-3-5-9-13/h3-11,15,17H,2,12H2,1H3/t15-,17+/m1/s1.
What are the key properties of ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate?
ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate is sourced from PubChem (CID 45257855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).