ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate

C25H24O6 — CID 132518754

IUPACethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
SMILESCCOC(=O)[C@]1(O)[C@@H](c2ccc(OC)cc2)c2ccccc2O[C@@]1(O)c1ccccc1
InChIInChI=1S/C25H24O6/c1-3-30-23(26)24(27)22(17-13-15-19(29-2)16-14-17)20-11-7-8-12-21(20)31-25(24,28)18-9-5-4-6-10-18/h4-16,22,27-28H,3H2,1-2H3/t22-,24+,25-/m0/s1
InChIKeyNUHVSRLERZUHCJ-CAOCKLPOSA-N
MW420.46 g/mol
LogP3.36
Rot. Bonds5

About ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate

ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate (PubChem CID 132518754) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
PubChem CID132518754
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Nameethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
SMILESCCOC(=O)[C@]1(O)[C@@H](c2ccc(OC)cc2)c2ccccc2O[C@@]1(O)c1ccccc1
InChIInChI=1S/C25H24O6/c1-3-30-23(26)24(27)22(17-13-15-19(29-2)16-14-17)20-11-7-8-12-21(20)31-25(24,28)18-9-5-4-6-10-18/h4-16,22,27-28H,3H2,1-2H3/t22-,24+,25-/m0/s1
InChIKeyNUHVSRLERZUHCJ-CAOCKLPOSA-N
XLogP3.36
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
CID 164680983
ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate
CID 134954463
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
CID 73212305
diethyl (3R,3aS,9bR)-7-methoxy-4-oxo-3,3a-diphenyl-3,9b-dihydro-1H-chromeno[4,3-b]pyrrole-2,2-dicarboxylate
CID 138985099
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 793344
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
CID 50942472
ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
CID 134849802
diethyl (2R,3S)-2-phenyloxirane-2,3-dicarboxylate
CID 132536299

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate?
The IUPAC name of ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate (CID 132518754) is ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate is CCOC(=O)[C@]1(O)[C@@H](c2ccc(OC)cc2)c2ccccc2O[C@@]1(O)c1ccccc1.
What is the InChIKey of ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate?
The InChIKey is NUHVSRLERZUHCJ-CAOCKLPOSA-N. The full InChI is InChI=1S/C25H24O6/c1-3-30-23(26)24(27)22(17-13-15-19(29-2)16-14-17)20-11-7-8-12-21(20)31-25(24,28)18-9-5-4-6-10-18/h4-16,22,27-28H,3H2,1-2H3/t22-,24+,25-/m0/s1.
What are the key properties of ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate?
ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate is sourced from PubChem (CID 132518754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).