[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C30H36O14 — CID 162876463

IUPAC[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OCC=Cc2ccc(O)cc2)O[C@H]1CO
InChIInChI=1S/C30H36O14/c31-14-20-23(36)24(37)25(38)29(41-20)44-28-26(39)27(43-22(35)12-7-17-5-10-19(34)11-6-17)21(15-32)42-30(28)40-13-1-2-16-3-8-18(33)9-4-16/h1-12,20-21,23-34,36-39H,13-15H2/t20-,21-,23-,24-,25-,26+,27+,28-,29-,30-/m0/s1
InChIKeyZOWQMJUWYNWBDD-UZWUSDDDSA-N
MW620.60 g/mol
LogP-0.98
Rot. Bonds11

About [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162876463) has the molecular formula C30H36O14 and a molecular weight of 620.60 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID162876463
Molecular FormulaC30H36O14
Molecular Weight620.60 g/mol
Exact Mass620.21
IUPAC Name[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OCC=Cc2ccc(O)cc2)O[C@H]1CO
InChIInChI=1S/C30H36O14/c31-14-20-23(36)24(37)25(38)29(41-20)44-28-26(39)27(43-22(35)12-7-17-5-10-19(34)11-6-17)21(15-32)42-30(28)40-13-1-2-16-3-8-18(33)9-4-16/h1-12,20-21,23-34,36-39H,13-15H2/t20-,21-,23-,24-,25-,26+,27+,28-,29-,30-/m0/s1
InChIKeyZOWQMJUWYNWBDD-UZWUSDDDSA-N
XLogP-0.98
TPSA225.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 5-0.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 71664681
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 172638451
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 15939568
[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 122375469
[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162911845
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018537
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(1R,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163057447
[4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 163018536
[(2S,3R,4R,5S,6R)-6-(3,7-dimethyl-6-oxoocta-2,7-dienoxy)-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162982867
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2R)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162917112
[(2S,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis[(E)-3-phenylprop-2-enoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate
CID 101270879

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162876463) is [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OCC=Cc2ccc(O)cc2)O[C@H]1CO.
What is the InChIKey of [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is ZOWQMJUWYNWBDD-UZWUSDDDSA-N. The full InChI is InChI=1S/C30H36O14/c31-14-20-23(36)24(37)25(38)29(41-20)44-28-26(39)27(43-22(35)12-7-17-5-10-19(34)11-6-17)21(15-32)42-30(28)40-13-1-2-16-3-8-18(33)9-4-16/h1-12,20-21,23-34,36-39H,13-15H2/t20-,21-,23-,24-,25-,26+,27+,28-,29-,30-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate?
[(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 620.60 g/mol, XLogP of -0.98, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)prop-2-enoxy]-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162876463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).