ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C20H16O6 — CID 96544841

IUPACethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H16O6/c1-2-24-20(23)18-15(11-7-9-12(21)10-8-11)16-17(26-18)13-5-3-4-6-14(13)25-19(16)22/h3-10,15,18,21H,2H2,1H3/t15-,18-/m0/s1
InChIKeyVCOKWFAWHQTBPG-YJBOKZPZSA-N
MW352.34 g/mol
LogP2.95
Rot. Bonds3

About ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 96544841) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID96544841
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Nameethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C20H16O6/c1-2-24-20(23)18-15(11-7-9-12(21)10-8-11)16-17(26-18)13-5-3-4-6-14(13)25-19(16)22/h3-10,15,18,21H,2H2,1H3/t15-,18-/m0/s1
InChIKeyVCOKWFAWHQTBPG-YJBOKZPZSA-N
XLogP2.95
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753896
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 3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753713
ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544275
ethyl 3-(5-methylfuran-2-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754395
ethyl (2S,3R)-4-oxo-3-pyridin-3-yl-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544596
ethyl (2R,3S)-4-oxo-3-quinolin-6-yl-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544696
ethyl (2R,3R)-4-oxo-3-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544319
ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544264
ethyl (2R,3R)-4-oxo-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544767
ethyl (2R,3R)-4-oxo-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544446

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 96544841) is ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is VCOKWFAWHQTBPG-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H16O6/c1-2-24-20(23)18-15(11-7-9-12(21)10-8-11)16-17(26-18)13-5-3-4-6-14(13)25-19(16)22/h3-10,15,18,21H,2H2,1H3/t15-,18-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 96544841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).