1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one

C33H30O6 — CID 122179246

IUPAC1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](C/C=C/c1ccc(O)cc1)C2
InChIInChI=1S/C33H30O6/c34-25-14-9-22(10-15-25)7-4-8-24-19-27-29(37)20-30(38)31(28(36)18-11-21-5-2-1-3-6-21)33(27)39-32(24)23-12-16-26(35)17-13-23/h1-7,9-10,12-17,20,24,32,34-35,37-38H,8,11,18-19H2/b7-4+/t24-,32+/m0/s1
InChIKeyPFBWKZPTSBKMPB-YPAIWGHGSA-N
MW522.60 g/mol
LogP6.72
Rot. Bonds8

About 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one

1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one (PubChem CID 122179246) has the molecular formula C33H30O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one
PubChem CID122179246
Molecular FormulaC33H30O6
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Name1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](C/C=C/c1ccc(O)cc1)C2
InChIInChI=1S/C33H30O6/c34-25-14-9-22(10-15-25)7-4-8-24-19-27-29(37)20-30(38)31(28(36)18-11-21-5-2-1-3-6-21)33(27)39-32(24)23-12-16-26(35)17-13-23/h1-7,9-10,12-17,20,24,32,34-35,37-38H,8,11,18-19H2/b7-4+/t24-,32+/m0/s1
InChIKeyPFBWKZPTSBKMPB-YPAIWGHGSA-N
XLogP6.72
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one with MolForge

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Related Compounds

1-[(2R,3R)-7-hydroxy-2-(4-hydroxyphenyl)-3-[3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-methoxyphenyl)propan-1-one
CID 163094405
3-(4-methoxyphenyl)-1-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]propan-1-one
CID 73331657
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;phenol
CID 174620006
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 70232989
6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131834457
4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol
CID 162857336
phenol;4-phenylbutan-2-one
CID 160537429
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3-methylphenyl)propan-1-one
CID 14826836
trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate
CID 70567551
1-[(2S,3R)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982166
1-[(2R,3S)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982165
(E)-1-(2,5-dihydroxyphenyl)-5-phenylpent-1-en-3-one
CID 155565163

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one (CID 122179246) is 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](C/C=C/c1ccc(O)cc1)C2.
What is the InChIKey of 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one?
The InChIKey is PFBWKZPTSBKMPB-YPAIWGHGSA-N. The full InChI is InChI=1S/C33H30O6/c34-25-14-9-22(10-15-25)7-4-8-24-19-27-29(37)20-30(38)31(28(36)18-11-21-5-2-1-3-6-21)33(27)39-32(24)23-12-16-26(35)17-13-23/h1-7,9-10,12-17,20,24,32,34-35,37-38H,8,11,18-19H2/b7-4+/t24-,32+/m0/s1.
What are the key properties of 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one?
1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one has a molecular weight of 522.60 g/mol, XLogP of 6.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3,4-dihydro-2H-chromen-8-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 122179246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).