(2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C20H30O11 — CID 162885112

IUPAC(2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCOc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H30O11/c1-27-11-4-2-10(3-5-11)6-7-28-20-18(26)16(24)15(23)13(31-20)9-30-19-17(25)14(22)12(21)8-29-19/h2-5,12-26H,6-9H2,1H3/t12-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyLQUPEGJECBPTCO-GSJDMLEHSA-N
MW446.45 g/mol
LogP-2.48
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 162885112) has the molecular formula C20H30O11 and a molecular weight of 446.45 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID162885112
Molecular FormulaC20H30O11
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCOc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H30O11/c1-27-11-4-2-10(3-5-11)6-7-28-20-18(26)16(24)15(23)13(31-20)9-30-19-17(25)14(22)12(21)8-29-19/h2-5,12-26H,6-9H2,1H3/t12-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyLQUPEGJECBPTCO-GSJDMLEHSA-N
XLogP-2.48
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500446.45
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Secoisolariciresinol Diglucoside
CID 9917980

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 162885112) is (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is LQUPEGJECBPTCO-GSJDMLEHSA-N. The full InChI is InChI=1S/C20H30O11/c1-27-11-4-2-10(3-5-11)6-7-28-20-18(26)16(24)15(23)13(31-20)9-30-19-17(25)14(22)12(21)8-29-19/h2-5,12-26H,6-9H2,1H3/t12-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 446.45 g/mol, XLogP of -2.48, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 162885112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).