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

C23H22O8 — CID 96544463

IUPACethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H22O8/c1-5-29-23(25)21-16(13-10-11-15(26-2)20(28-4)19(13)27-3)17-18(31-21)12-8-6-7-9-14(12)30-22(17)24/h6-11,16,21H,5H2,1-4H3/t16-,21-/m0/s1
InChIKeyGCDYKPJSGHYYLS-KKSFZXQISA-N
MW426.42 g/mol
LogP3.27
Rot. Bonds6

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

ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 96544463) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID96544463
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Nameethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C23H22O8/c1-5-29-23(25)21-16(13-10-11-15(26-2)20(28-4)19(13)27-3)17-18(31-21)12-8-6-7-9-14(12)30-22(17)24/h6-11,16,21H,5H2,1-4H3/t16-,21-/m0/s1
InChIKeyGCDYKPJSGHYYLS-KKSFZXQISA-N
XLogP3.27
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-4-oxo-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544446
ethyl (2R,3R)-4-oxo-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544767
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 (2R,3R)-4-oxo-3-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544319
ethyl 3-(5-methylfuran-2-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754395
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 (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
ethyl (2S,3R)-4-oxo-3-[2-(pyridin-2-ylmethoxy)phenyl]-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544528
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 4-oxo-3-(2-oxo-1H-quinolin-3-yl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753904

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 96544463) is ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is GCDYKPJSGHYYLS-KKSFZXQISA-N. The full InChI is InChI=1S/C23H22O8/c1-5-29-23(25)21-16(13-10-11-15(26-2)20(28-4)19(13)27-3)17-18(31-21)12-8-6-7-9-14(12)30-22(17)24/h6-11,16,21H,5H2,1-4H3/t16-,21-/m0/s1.
What are the key properties of ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 426.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-4-oxo-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 96544463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).