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

C24H22O6 — CID 164680983

IUPACmethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
SMILESCOC(=O)[C@]1(O)[C@@H](c2ccc(OC)cc2)c2ccccc2O[C@@]1(O)c1ccccc1
InChIInChI=1S/C24H22O6/c1-28-18-14-12-16(13-15-18)21-19-10-6-7-11-20(19)30-24(27,17-8-4-3-5-9-17)23(21,26)22(25)29-2/h3-15,21,26-27H,1-2H3/t21-,23+,24-/m0/s1
InChIKeyFEHPPFWUHHHVTR-QTJGBDASSA-N
MW406.43 g/mol
LogP2.97
Rot. Bonds4

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

methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate (PubChem CID 164680983) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
PubChem CID164680983
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Namemethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
SMILESCOC(=O)[C@]1(O)[C@@H](c2ccc(OC)cc2)c2ccccc2O[C@@]1(O)c1ccccc1
InChIInChI=1S/C24H22O6/c1-28-18-14-12-16(13-15-18)21-19-10-6-7-11-20(19)30-24(27,17-8-4-3-5-9-17)23(21,26)22(25)29-2/h3-15,21,26-27H,1-2H3/t21-,23+,24-/m0/s1
InChIKeyFEHPPFWUHHHVTR-QTJGBDASSA-N
XLogP2.97
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate
CID 132518754
ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate
CID 134954463
methyl 2,2-diphenyl-2aH-oxeto[2,3-b][1]benzofuran-7a-carboxylate
CID 91726916
cis-methyl (1R,2R)-1,2-bis(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 101031556
trans-methyl (1R,2S)-2-(4-methoxyphenyl)-1,2-diphenylcyclopropane-1-carboxylate
CID 101031534
methyl (2R,3R)-3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]oxirane-2-carboxylate
CID 15503779
4-(4-methoxyphenyl)-3-phenyl-3,4-dihydro-2H-chromene
CID 20703979
methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 118720751
tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate
CID 138977590
N-[(4-methoxyphenyl)methyl]-9H-xanthene-9-carboxamide
CID 669611
dimethyl 5-(4-methoxyphenyl)-1,2-diphenyl-4-oxaspiro[2.4]hept-1-ene-7,7-dicarboxylate
CID 122399786
dimethyl 4-(4-methoxyphenyl)-2-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 154707286

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate (CID 164680983) is methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate is COC(=O)[C@]1(O)[C@@H](c2ccc(OC)cc2)c2ccccc2O[C@@]1(O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate?
The InChIKey is FEHPPFWUHHHVTR-QTJGBDASSA-N. The full InChI is InChI=1S/C24H22O6/c1-28-18-14-12-16(13-15-18)21-19-10-6-7-11-20(19)30-24(27,17-8-4-3-5-9-17)23(21,26)22(25)29-2/h3-15,21,26-27H,1-2H3/t21-,23+,24-/m0/s1.
What are the key properties of methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate?
methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-2,3-dihydroxy-4-(4-methoxyphenyl)-2-phenyl-4H-chromene-3-carboxylate is sourced from PubChem (CID 164680983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).