(2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H34O11 — CID 162813286

IUPAC(2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C[C@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2cc(C=CCO)cc(OC)c2O)ccc1O
InChIInChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)29)8-16(13-36-26-25(33)24(32)23(31)21(12-28)37-26)17-9-14(4-3-7-27)11-20(35-2)22(17)30/h3-6,9-11,16,21,23-33H,7-8,12-13H2,1-2H3/t16-,21+,23-,24-,25+,26+/m1/s1
InChIKeySEOZHEFAHJQWFY-VOCFVVGESA-N
MW522.55 g/mol
LogP0.26
Rot. Bonds11

About (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162813286) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162813286
Molecular FormulaC26H34O11
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name(2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C[C@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2cc(C=CCO)cc(OC)c2O)ccc1O
InChIInChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)29)8-16(13-36-26-25(33)24(32)23(31)21(12-28)37-26)17-9-14(4-3-7-27)11-20(35-2)22(17)30/h3-6,9-11,16,21,23-33H,7-8,12-13H2,1-2H3/t16-,21+,23-,24-,25+,26+/m1/s1
InChIKeySEOZHEFAHJQWFY-VOCFVVGESA-N
XLogP0.26
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 50.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4S,5R,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124934378
(2R,3R,4S,5S,6R)-2-[(2R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91302035
(2R,3R,4S,5S,6R)-2-[2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24835892
(2R,3R,4S,5S,6R)-2-[(2R,3S)-3-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163188533
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[[4-hydroxy-3-(trideuteriomethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171391578
(2S,3R,4S,5R)-2-[2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]oxane-3,4,5-triol
CID 102529867
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
CID 101353499
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45359589
(2R,3R,4S,5S,6R)-2-[(2R,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 135686664
2-[[2-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162862660

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162813286) is (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C[C@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c2cc(C=CCO)cc(OC)c2O)ccc1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SEOZHEFAHJQWFY-VOCFVVGESA-N. The full InChI is InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)29)8-16(13-36-26-25(33)24(32)23(31)21(12-28)37-26)17-9-14(4-3-7-27)11-20(35-2)22(17)30/h3-6,9-11,16,21,23-33H,7-8,12-13H2,1-2H3/t16-,21+,23-,24-,25+,26+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 522.55 g/mol, XLogP of 0.26, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[(2S)-2-[2-hydroxy-5-(3-hydroxyprop-1-enyl)-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162813286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).