ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C23H21NO8 — CID 96544264

IUPACethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC(N)=O)c(OC)c1
InChIInChI=1S/C23H21NO8/c1-3-29-23(27)21-18(12-8-9-15(16(10-12)28-2)30-11-17(24)25)19-20(32-21)13-6-4-5-7-14(13)31-22(19)26/h4-10,18,21H,3,11H2,1-2H3,(H2,24,25)/t18-,21+/m1/s1
InChIKeyFEQOZWRQPASHRV-NQIIRXRSSA-N
MW439.42 g/mol
LogP2.12
Rot. Bonds7

About ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 96544264) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID96544264
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Nameethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC(N)=O)c(OC)c1
InChIInChI=1S/C23H21NO8/c1-3-29-23(27)21-18(12-8-9-15(16(10-12)28-2)30-11-17(24)25)19-20(32-21)13-6-4-5-7-14(13)31-22(19)26/h4-10,18,21H,3,11H2,1-2H3,(H2,24,25)/t18-,21+/m1/s1
InChIKeyFEQOZWRQPASHRV-NQIIRXRSSA-N
XLogP2.12
TPSA127.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754351
ethyl (2R,3R)-4-oxo-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544446
(2R,3S)-3-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97424864
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 (2R,3R)-4-oxo-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544767
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544747
ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544463
ethyl (2R,3S)-4-oxo-3-quinolin-6-yl-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544696
methyl 3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972956
ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045554

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 96544264) is ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCC(N)=O)c(OC)c1.
What is the InChIKey of ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is FEQOZWRQPASHRV-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H21NO8/c1-3-29-23(27)21-18(12-8-9-15(16(10-12)28-2)30-11-17(24)25)19-20(32-21)13-6-4-5-7-14(13)31-22(19)26/h4-10,18,21H,3,11H2,1-2H3,(H2,24,25)/t18-,21+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 439.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 96544264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).