1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one

C31H40O15 — CID 69130368

IUPAC1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one
SMILESCOc1ccc(C=CC(=O)C(O)[C@H]2OC(CCc3ccc(OC)c(O)c3)[C@H](O)[C@](O)(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)[C@@H]2O)cc1O
InChIInChI=1S/C31H40O15/c1-43-19-8-4-14(11-17(19)34)3-7-16(33)23(36)27-29(41)31(42,30-26(39)25(38)24(37)22(13-32)46-30)28(40)21(45-27)10-6-15-5-9-20(44-2)18(35)12-15/h3-5,7-9,11-12,21-30,32,34-42H,6,10,13H2,1-2H3/t21?,22-,23?,24-,25+,26?,27-,28+,29-,30?,31-/m1/s1
InChIKeyIVZVLIUZIVNOQY-DLYNFQCUSA-N
MW652.65 g/mol
LogP-2.25
Rot. Bonds11

About 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one

1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one (PubChem CID 69130368) has the molecular formula C31H40O15 and a molecular weight of 652.65 g/mol. Its IUPAC name is 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one
PubChem CID69130368
Molecular FormulaC31H40O15
Molecular Weight652.65 g/mol
Exact Mass652.24
IUPAC Name1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one
SMILESCOc1ccc(C=CC(=O)C(O)[C@H]2OC(CCc3ccc(OC)c(O)c3)[C@H](O)[C@](O)(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)[C@@H]2O)cc1O
InChIInChI=1S/C31H40O15/c1-43-19-8-4-14(11-17(19)34)3-7-16(33)23(36)27-29(41)31(42,30-26(39)25(38)24(37)22(13-32)46-30)28(40)21(45-27)10-6-15-5-9-20(44-2)18(35)12-15/h3-5,7-9,11-12,21-30,32,34-42H,6,10,13H2,1-2H3/t21?,22-,23?,24-,25+,26?,27-,28+,29-,30?,31-/m1/s1
InChIKeyIVZVLIUZIVNOQY-DLYNFQCUSA-N
XLogP-2.25
TPSA256.29 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 5-2.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3S,4R,5S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-3,4,5-trihydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 139658628
3-(3,4-dihydroxyphenyl)-1-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-2-(hydroxymethyl)-4-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxan-3-yl]prop-2-en-1-one
CID 69130225
[(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162960549
[(2S,3R,4S,5S,6R)-4-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163106692
[(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 46209771
(E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 10983454
[(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162952475
[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163185231
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127243311
(E)-4-(3,4-dimethoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
CID 45268031
(E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163186061
(E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 135563788

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one?
The IUPAC name of 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one (CID 69130368) is 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one.
What is the SMILES notation for 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one?
The canonical SMILES for 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one is COc1ccc(C=CC(=O)C(O)[C@H]2OC(CCc3ccc(OC)c(O)c3)[C@H](O)[C@](O)(C3O[C@H](CO)[C@@H](O)[C@H](O)C3O)[C@@H]2O)cc1O.
What is the InChIKey of 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one?
The InChIKey is IVZVLIUZIVNOQY-DLYNFQCUSA-N. The full InChI is InChI=1S/C31H40O15/c1-43-19-8-4-14(11-17(19)34)3-7-16(33)23(36)27-29(41)31(42,30-26(39)25(38)24(37)22(13-32)46-30)28(40)21(45-27)10-6-15-5-9-20(44-2)18(35)12-15/h3-5,7-9,11-12,21-30,32,34-42H,6,10,13H2,1-2H3/t21?,22-,23?,24-,25+,26?,27-,28+,29-,30?,31-/m1/s1.
What are the key properties of 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one?
1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one has a molecular weight of 652.65 g/mol, XLogP of -2.25, 11 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-1-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxan-2-yl]but-3-en-2-one is sourced from PubChem (CID 69130368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).