(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H34O12 — CID 162911381

IUPAC(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc([C@H]2OC[C@@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O
InChIInChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26+/m1/s1
InChIKeySXGSYHDLSPXCMU-KPCBKCASSA-N
MW538.55 g/mol
LogP-0.76
Rot. Bonds9

About (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162911381) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162911381
Molecular FormulaC26H34O12
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc([C@H]2OC[C@@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O
InChIInChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26+/m1/s1
InChIKeySXGSYHDLSPXCMU-KPCBKCASSA-N
XLogP-0.76
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 5-0.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 586733
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-4-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxymethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162864214
5-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 592106
acetic acid;(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 91895482
4-[(2R,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
CID 162852737
(2S,3R,4R,5S,6S)-2-[4-[(3S,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958750
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958759
(2R,3S,4R,5R,6S)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154828001
5-[4-hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
CID 14033810
(2S,3R,4S,5S,6R)-2-[5-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162978174
(2R,3S,4R,5R,6S)-2-[4-[(2R,3R,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905342
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102322385

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162911381) is (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc([C@H]2OC[C@@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SXGSYHDLSPXCMU-KPCBKCASSA-N. The full InChI is InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 538.55 g/mol, XLogP of -0.76, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-[[(3R,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162911381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).