(2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one

C31H26O4 — CID 101095245

IUPAC(2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one
SMILESCc1ccc(O)c(C(=O)[C@H](c2ccccc2)[C@H]2C(=O)c3cc(C)ccc3O[C@@H]2c2ccccc2)c1
InChIInChI=1S/C31H26O4/c1-19-13-15-25(32)23(17-19)29(33)27(21-9-5-3-6-10-21)28-30(34)24-18-20(2)14-16-26(24)35-31(28)22-11-7-4-8-12-22/h3-18,27-28,31-32H,1-2H3/t27-,28+,31-/m1/s1
InChIKeyLHUCMAXSDBNESH-CKIYMEHHSA-N
MW462.55 g/mol
LogP6.61
Rot. Bonds5

About (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one

(2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 101095245) has the molecular formula C31H26O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID101095245
Molecular FormulaC31H26O4
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Name(2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one
SMILESCc1ccc(O)c(C(=O)[C@H](c2ccccc2)[C@H]2C(=O)c3cc(C)ccc3O[C@@H]2c2ccccc2)c1
InChIInChI=1S/C31H26O4/c1-19-13-15-25(32)23(17-19)29(33)27(21-9-5-3-6-10-21)28-30(34)24-18-20(2)14-16-26(24)35-31(28)22-11-7-4-8-12-22/h3-18,27-28,31-32H,1-2H3/t27-,28+,31-/m1/s1
InChIKeyLHUCMAXSDBNESH-CKIYMEHHSA-N
XLogP6.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one
CID 101095246
(2S,3R)-3-[(1R)-2-(2-hydroxy-4-methoxyphenyl)-2-oxo-1-phenylethyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 101095251
(2S,3R)-3-[(1R)-3-(2-hydroxyphenyl)-3-oxo-1-phenylpropyl]-2-phenyl-2,3-dihydrochromen-4-one
CID 71469557
4-(6-methyl-3,4-dioxochromen-2-yl)benzoic acid
CID 10469817
5-chloro-2-[hydroxy-[(2R,3S)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-3-one
CID 135958935
2-[(1R)-2-(3-methylphenyl)-2-oxo-1-phenylethyl]indene-1,3-dione
CID 124578457
2-benzyl-3-(2-hydroxy-5-methylphenyl)-3-oxopropanal
CID 57282430
7-methyl-2-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 102196486
2-[(1R)-2-(benzylamino)-1-hydroxyethyl]-6-methyl-2,3-dihydrochromen-4-one
CID 142891560
(6-hydroxy-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;6-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 123383733
2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one
CID 121002762
(2S)-2-(2-chlorophenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 804880

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one (CID 101095245) is (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one is Cc1ccc(O)c(C(=O)[C@H](c2ccccc2)[C@H]2C(=O)c3cc(C)ccc3O[C@@H]2c2ccccc2)c1.
What is the InChIKey of (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is LHUCMAXSDBNESH-CKIYMEHHSA-N. The full InChI is InChI=1S/C31H26O4/c1-19-13-15-25(32)23(17-19)29(33)27(21-9-5-3-6-10-21)28-30(34)24-18-20(2)14-16-26(24)35-31(28)22-11-7-4-8-12-22/h3-18,27-28,31-32H,1-2H3/t27-,28+,31-/m1/s1.
What are the key properties of (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one?
(2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 462.55 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(1S)-2-(2-hydroxy-5-methylphenyl)-2-oxo-1-phenylethyl]-6-methyl-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 101095245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).