ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C22H20O7 — CID 96544275

IUPACethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H20O7/c1-4-27-22(24)20-17(12-9-13(25-2)11-14(10-12)26-3)18-19(29-20)15-7-5-6-8-16(15)28-21(18)23/h5-11,17,20H,4H2,1-3H3/t17-,20+/m0/s1
InChIKeyQASRVHIBGLOHSF-FXAWDEMLSA-N
MW396.40 g/mol
LogP3.27
Rot. Bonds5

About ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 96544275) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID96544275
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Nameethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H20O7/c1-4-27-22(24)20-17(12-9-13(25-2)11-14(10-12)26-3)18-19(29-20)15-7-5-6-8-16(15)28-21(18)23/h5-11,17,20H,4H2,1-3H3/t17-,20+/m0/s1
InChIKeyQASRVHIBGLOHSF-FXAWDEMLSA-N
XLogP3.27
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753713
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 (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
ethyl (2R,3R)-4-oxo-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544446
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-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753896
ethyl (2S,3R)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544212
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 (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-(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 (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 96544275) is ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is CCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is QASRVHIBGLOHSF-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H20O7/c1-4-27-22(24)20-17(12-9-13(25-2)11-14(10-12)26-3)18-19(29-20)15-7-5-6-8-16(15)28-21(18)23/h5-11,17,20H,4H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 96544275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).