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

C24H24O6 — CID 97045554

IUPACethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC(C)C)cc1
InChIInChI=1S/C24H24O6/c1-4-27-24(26)22-19(15-9-11-16(12-10-15)28-13-14(2)3)20-21(30-22)17-7-5-6-8-18(17)29-23(20)25/h5-12,14,19,22H,4,13H2,1-3H3/t19-,22-/m0/s1
InChIKeyGQEQRBHYBSSLBN-UGKGYDQZSA-N
MW408.45 g/mol
LogP4.28
Rot. Bonds6

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

ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 97045554) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID97045554
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Nameethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC(C)C)cc1
InChIInChI=1S/C24H24O6/c1-4-27-24(26)22-19(15-9-11-16(12-10-15)28-13-14(2)3)20-21(30-22)17-7-5-6-8-18(17)29-23(20)25/h5-12,14,19,22H,4,13H2,1-3H3/t19-,22-/m0/s1
InChIKeyGQEQRBHYBSSLBN-UGKGYDQZSA-N
XLogP4.28
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate with MolForge

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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-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
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
methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045972
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 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-(2,4,6-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544767
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-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544319

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 97045554) is ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is CCOC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCC(C)C)cc1.
What is the InChIKey of ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is GQEQRBHYBSSLBN-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H24O6/c1-4-27-24(26)22-19(15-9-11-16(12-10-15)28-13-14(2)3)20-21(30-22)17-7-5-6-8-18(17)29-23(20)25/h5-12,14,19,22H,4,13H2,1-3H3/t19-,22-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 97045554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).