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

C35H34O7 — CID 163094405

IUPAC1-[(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
SMILESCOc1ccc(CCC(=O)c2c(O)cc(OC)c3c2O[C@@H](c2ccc(O)cc2)[C@H](CC=Cc2ccc(O)cc2)C3)cc1
InChIInChI=1S/C35H34O7/c1-40-28-17-8-23(9-18-28)10-19-30(38)33-31(39)21-32(41-2)29-20-25(5-3-4-22-6-13-26(36)14-7-22)34(42-35(29)33)24-11-15-27(37)16-12-24/h3-4,6-9,11-18,21,25,34,36-37,39H,5,10,19-20H2,1-2H3/t25-,34+/m1/s1
InChIKeySZMFBSFODIJZSV-GZGVDWRWSA-N
MW566.65 g/mol
LogP7.03
Rot. Bonds10

About 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

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 (PubChem CID 163094405) has the molecular formula C35H34O7 and a molecular weight of 566.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID163094405
Molecular FormulaC35H34O7
Molecular Weight566.65 g/mol
Exact Mass566.23
IUPAC Name1-[(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
SMILESCOc1ccc(CCC(=O)c2c(O)cc(OC)c3c2O[C@@H](c2ccc(O)cc2)[C@H](CC=Cc2ccc(O)cc2)C3)cc1
InChIInChI=1S/C35H34O7/c1-40-28-17-8-23(9-18-28)10-19-30(38)33-31(39)21-32(41-2)29-20-25(5-3-4-22-6-13-26(36)14-7-22)34(42-35(29)33)24-11-15-27(37)16-12-24/h3-4,6-9,11-18,21,25,34,36-37,39H,5,10,19-20H2,1-2H3/t25-,34+/m1/s1
InChIKeySZMFBSFODIJZSV-GZGVDWRWSA-N
XLogP7.03
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-(4-methoxyphenyl)-1-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]propan-1-one
CID 73331657
(6S,7S)-6-(4-methoxyphenyl)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene
CID 92530267
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
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
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;phenol
CID 174620006
1-[6-hydroxy-3-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-2,4-dimethoxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 170221756
(E)-1-[(2S,3S)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 101472268
2-(4-hydroxyphenyl)-5,7-dimethoxy-8-methyl-3,4-dihydro-2H-chromen-3-ol
CID 85354014
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
4-[3-[(2R,3R,5R,6R)-2,6-bis(4-hydroxyphenyl)-5-(methoxymethyl)oxan-3-yl]prop-1-enyl]phenol
CID 162857336

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCC(=O)c2c(O)cc(OC)c3c2O[C@@H](c2ccc(O)cc2)[C@H](CC=Cc2ccc(O)cc2)C3)cc1.
What is the InChIKey of 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?
The InChIKey is SZMFBSFODIJZSV-GZGVDWRWSA-N. The full InChI is InChI=1S/C35H34O7/c1-40-28-17-8-23(9-18-28)10-19-30(38)33-31(39)21-32(41-2)29-20-25(5-3-4-22-6-13-26(36)14-7-22)34(42-35(29)33)24-11-15-27(37)16-12-24/h3-4,6-9,11-18,21,25,34,36-37,39H,5,10,19-20H2,1-2H3/t25-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 566.65 g/mol, XLogP of 7.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163094405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).