(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C54H54O11 — CID 162982673

IUPAC(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c([C@@H]2C[C@H](CCc3ccc(O)cc3)O[C@H](c3ccc(O)cc3)[C@H]2[C@H](/C=C/C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3/b4-2+,30-13+/t38-,44-,45+,46+,50-,54+/m0/s1
InChIKeyHIWNJCMWCICIHA-BQAPJBCUSA-N
MW879.02 g/mol
LogP10.12
Rot. Bonds17

About (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 162982673) has the molecular formula C54H54O11 and a molecular weight of 879.02 g/mol. Its IUPAC name is (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID162982673
Molecular FormulaC54H54O11
Molecular Weight879.02 g/mol
Exact Mass878.37
IUPAC Name(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(O)c([C@@H]2C[C@H](CCc3ccc(O)cc3)O[C@H](c3ccc(O)cc3)[C@H]2[C@H](/C=C/C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3/b4-2+,30-13+/t38-,44-,45+,46+,50-,54+/m0/s1
InChIKeyHIWNJCMWCICIHA-BQAPJBCUSA-N
XLogP10.12
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500879.02
LogP ≤ 510.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[2,4-dihydroxy-3-[(E,1R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 56601078
(E)-1-[2,4-dihydroxy-3-[(E,1R,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 11801102
1-[2,4-dihydroxy-3-(5-hydroxy-1,7-diphenylhept-2-enyl)-6-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 162842193
[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
CID 11586132
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 20979930
7-hydroxy-2-(4-hydroxyphenyl)-8-[2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-5-methoxy-2,3-dihydrochromen-4-one
CID 74819419
1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201265
1-(4-hydroxy-6-methoxy-1-benzofuran-7-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74033529
(E)-1-(4-hydroxy-6-methoxy-1-benzofuran-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 23251200
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 162982673) is (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is COc1cc(O)c([C@@H]2C[C@H](CCc3ccc(O)cc3)O[C@H](c3ccc(O)cc3)[C@H]2[C@H](/C=C/C[C@H](O)CCc2ccc(O)cc2)c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is HIWNJCMWCICIHA-BQAPJBCUSA-N. The full InChI is InChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3/b4-2+,30-13+/t38-,44-,45+,46+,50-,54+/m0/s1.
What are the key properties of (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 879.02 g/mol, XLogP of 10.12, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 162982673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).