(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

C20H30O13 — CID 10552637

IUPAC(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
SMILESCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1
InChIKeyCKGKQISENBKOCA-FHXQZXMCSA-N
MW478.45 g/mol
LogP-2.64
Rot. Bonds9

About (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol (PubChem CID 10552637) has the molecular formula C20H30O13 and a molecular weight of 478.45 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
PubChem CID10552637
Molecular FormulaC20H30O13
Molecular Weight478.45 g/mol
Exact Mass478.17
IUPAC Name(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
SMILESCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1
InChIKeyCKGKQISENBKOCA-FHXQZXMCSA-N
XLogP-2.64
TPSA185.99 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500478.45
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol (CID 10552637) is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol is COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol?
The InChIKey is CKGKQISENBKOCA-FHXQZXMCSA-N. The full InChI is InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol has a molecular weight of 478.45 g/mol, XLogP of -2.64, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 10552637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).