(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

C28H38O14 — CID 163188533

IUPAC(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
SMILESCOc1cc([C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2c(OC)cc(/C=C/CO)cc2OC)cc(OC)c1O
InChIInChI=1S/C28H38O14/c1-36-16-10-15(11-17(37-2)23(16)32)22(31)21(13-40-28-26(35)25(34)24(33)20(12-30)42-28)41-27-18(38-3)8-14(6-5-7-29)9-19(27)39-4/h5-6,8-11,20-22,24-26,28-35H,7,12-13H2,1-4H3/b6-5+/t20-,21-,22+,24-,25+,26-,28-/m1/s1
InChIKeySRTSTJQCVPCTLT-JGCKPSQKSA-N
MW598.60 g/mol
LogP-0.27
Rot. Bonds14

About (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

(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 (PubChem CID 163188533) has the molecular formula C28H38O14 and a molecular weight of 598.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163188533
Molecular FormulaC28H38O14
Molecular Weight598.60 g/mol
Exact Mass598.23
IUPAC Name(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
SMILESCOc1cc([C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2c(OC)cc(/C=C/CO)cc2OC)cc(OC)c1O
InChIInChI=1S/C28H38O14/c1-36-16-10-15(11-17(37-2)23(16)32)22(31)21(13-40-28-26(35)25(34)24(33)20(12-30)42-28)41-27-18(38-3)8-14(6-5-7-29)9-19(27)39-4/h5-6,8-11,20-22,24-26,28-35H,7,12-13H2,1-4H3/b6-5+/t20-,21-,22+,24-,25+,26-,28-/m1/s1
InChIKeySRTSTJQCVPCTLT-JGCKPSQKSA-N
XLogP-0.27
TPSA206.22 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 5-0.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177475482
(2S,3R,4S,5S,6R)-2-[4-[(1R,2R)-1-hydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163190705
2-[4-[1-hydroxy-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163075967
(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
2-[3-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75212561
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
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85192455
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
2-[3-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162863589
(1R,2R)-2-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 162926503
2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 14018328
(2R,3S,4R,5R,6S)-2-[4-[(3S,3aS,6R,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
CID 166640047

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2c(OC)cc(/C=C/CO)cc2OC)cc(OC)c1O.
What is the InChIKey of (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?
The InChIKey is SRTSTJQCVPCTLT-JGCKPSQKSA-N. The full InChI is InChI=1S/C28H38O14/c1-36-16-10-15(11-17(37-2)23(16)32)22(31)21(13-40-28-26(35)25(34)24(33)20(12-30)42-28)41-27-18(38-3)8-14(6-5-7-29)9-19(27)39-4/h5-6,8-11,20-22,24-26,28-35H,7,12-13H2,1-4H3/b6-5+/t20-,21-,22+,24-,25+,26-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 598.60 g/mol, XLogP of -0.27, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163188533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).