(2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one

C31H26O6 — CID 101095251

IUPAC(2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C(=O)[C@@H](c2ccccc2)[C@H]2C(=O)c3ccc(OC)cc3O[C@@H]2c2ccccc2)c(O)c1
InChIInChI=1S/C31H26O6/c1-35-21-13-15-23(25(32)17-21)29(33)27(19-9-5-3-6-10-19)28-30(34)24-16-14-22(36-2)18-26(24)37-31(28)20-11-7-4-8-12-20/h3-18,27-28,31-32H,1-2H3/t27-,28-,31+/m0/s1
InChIKeyUBVGNLUIGSGJSZ-WAKHXKBOSA-N
MW494.54 g/mol
LogP6.01
Rot. Bonds7

About (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one

(2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 101095251) has the molecular formula C31H26O6 and a molecular weight of 494.54 g/mol. Its IUPAC name is (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID101095251
Molecular FormulaC31H26O6
Molecular Weight494.54 g/mol
Exact Mass494.17
IUPAC Name(2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C(=O)[C@@H](c2ccccc2)[C@H]2C(=O)c3ccc(OC)cc3O[C@@H]2c2ccccc2)c(O)c1
InChIInChI=1S/C31H26O6/c1-35-21-13-15-23(25(32)17-21)29(33)27(19-9-5-3-6-10-19)28-30(34)24-16-14-22(36-2)18-26(24)37-31(28)20-11-7-4-8-12-20/h3-18,27-28,31-32H,1-2H3/t27-,28-,31+/m0/s1
InChIKeyUBVGNLUIGSGJSZ-WAKHXKBOSA-N
XLogP6.01
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 101095245
[(2R,3R)-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14539349
7-methoxy-2-(1-phenylethyl)-2,3-dihydrochromen-4-one
CID 114672307
4-[(2R)-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]benzoic acid
CID 93179406
(2S,3R)-3-[(1R)-3-(2-hydroxyphenyl)-3-oxo-1-phenylpropyl]-2-phenyl-2,3-dihydrochromen-4-one
CID 71469557
(3R)-3-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 139082569
(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 16655803
2-(3,5-dihydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 73299305
7-chloro-2-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 10786053
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
CID 16758558
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 29262916

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one (CID 101095251) is (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one is COc1ccc(C(=O)[C@@H](c2ccccc2)[C@H]2C(=O)c3ccc(OC)cc3O[C@@H]2c2ccccc2)c(O)c1.
What is the InChIKey of (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is UBVGNLUIGSGJSZ-WAKHXKBOSA-N. The full InChI is InChI=1S/C31H26O6/c1-35-21-13-15-23(25(32)17-21)29(33)27(19-9-5-3-6-10-19)28-30(34)24-16-14-22(36-2)18-26(24)37-31(28)20-11-7-4-8-12-20/h3-18,27-28,31-32H,1-2H3/t27-,28-,31+/m0/s1.
What are the key properties of (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one?
(2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 494.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 101095251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).