(2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C27H38O10 — CID 57332765

IUPAC(2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(CC[C@H](O)C[C@H](CCc2ccc(OC)c(O)c2)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C27H38O10/c1-34-19-9-4-16(5-10-19)3-8-18(29)14-20(11-6-17-7-12-22(35-2)21(30)13-17)36-27-26(33)25(32)24(31)23(15-28)37-27/h4-5,7,9-10,12-13,18,20,23-33H,3,6,8,11,14-15H2,1-2H3/t18-,20-,23+,24+,25-,26+,27+/m0/s1
InChIKeyXTHQLQJDADFJDK-IHCFIDGOSA-N
MW522.59 g/mol
LogP0.91
Rot. Bonds13

About (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57332765) has the molecular formula C27H38O10 and a molecular weight of 522.59 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID57332765
Molecular FormulaC27H38O10
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc(CC[C@H](O)C[C@H](CCc2ccc(OC)c(O)c2)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C27H38O10/c1-34-19-9-4-16(5-10-19)3-8-18(29)14-20(11-6-17-7-12-22(35-2)21(30)13-17)36-27-26(33)25(32)24(31)23(15-28)37-27/h4-5,7,9-10,12-13,18,20,23-33H,3,6,8,11,14-15H2,1-2H3/t18-,20-,23+,24+,25-,26+,27+/m0/s1
InChIKeyXTHQLQJDADFJDK-IHCFIDGOSA-N
XLogP0.91
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 50.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57332766
(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10896097
(2R,3S,4S,5S,6S)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162963247
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-methoxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 163023141
(2S,3R,4S,5S,6R)-2-[4-[(3S,5S)-3,5-dihydroxydecyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10551845
(2R,3R,4S,5S,6R)-2-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102354424
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297
(2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol
CID 162855719
5-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 172883341
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
(2R,3R,4R,5S,6S)-2-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98598317

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57332765) is (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc(CC[C@H](O)C[C@H](CCc2ccc(OC)c(O)c2)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XTHQLQJDADFJDK-IHCFIDGOSA-N. The full InChI is InChI=1S/C27H38O10/c1-34-19-9-4-16(5-10-19)3-8-18(29)14-20(11-6-17-7-12-22(35-2)21(30)13-17)36-27-26(33)25(32)24(31)23(15-28)37-27/h4-5,7,9-10,12-13,18,20,23-33H,3,6,8,11,14-15H2,1-2H3/t18-,20-,23+,24+,25-,26+,27+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 522.59 g/mol, XLogP of 0.91, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(3S,5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57332765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).