(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol

C23H42O13 — CID 162842808

IUPAC(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol
SMILESCO[C@@H]1O[C@@H](C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O[C@H]3O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]3OC)[C@H]2O)[C@H]1OC
InChIInChI=1S/C23H42O13/c1-9-12(24)16(35-23-20(30-7)18(28-5)15(27-4)11(3)34-23)14(26)21(32-9)36-17-13(25)10(2)33-22(31-8)19(17)29-6/h9-26H,1-8H3/t9-,10-,11+,12-,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+,23+/m0/s1
InChIKeyIQCUADILFMKFBV-KSHIGASLSA-N
MW526.58 g/mol
LogP-1.22
Rot. Bonds9

About (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol

(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol (PubChem CID 162842808) has the molecular formula C23H42O13 and a molecular weight of 526.58 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol
PubChem CID162842808
Molecular FormulaC23H42O13
Molecular Weight526.58 g/mol
Exact Mass526.26
IUPAC Name(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol
SMILESCO[C@@H]1O[C@@H](C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O[C@H]3O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]3OC)[C@H]2O)[C@H]1OC
InChIInChI=1S/C23H42O13/c1-9-12(24)16(35-23-20(30-7)18(28-5)15(27-4)11(3)34-23)14(26)21(32-9)36-17-13(25)10(2)33-22(31-8)19(17)29-6/h9-26H,1-8H3/t9-,10-,11+,12-,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+,23+/m0/s1
InChIKeyIQCUADILFMKFBV-KSHIGASLSA-N
XLogP-1.22
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 13122553
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 139084048
(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2S,3S,4R,5R)-6-hydroxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-ol
CID 91858811
(3S,4R,5S,6S)-4,5-dimethoxy-2,6-dimethyloxan-3-ol
CID 129044484
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-4-hydroxy-6-methoxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163115163
(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2R,3S,4R,5R,6S)-5-amino-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91854013
(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 91854426
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950
4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59916946
(4R,5R,6R)-4-[(2R,3S,4R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 174061562
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11443448
(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91856640

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol (CID 162842808) is (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol is CO[C@@H]1O[C@@H](C)[C@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O[C@H]3O[C@H](C)[C@H](OC)[C@H](OC)[C@@H]3OC)[C@H]2O)[C@H]1OC.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol?
The InChIKey is IQCUADILFMKFBV-KSHIGASLSA-N. The full InChI is InChI=1S/C23H42O13/c1-9-12(24)16(35-23-20(30-7)18(28-5)15(27-4)11(3)34-23)14(26)21(32-9)36-17-13(25)10(2)33-22(31-8)19(17)29-6/h9-26H,1-8H3/t9-,10-,11+,12-,13-,14+,15-,16-,17-,18-,19+,20-,21-,22+,23+/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol?
(2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol has a molecular weight of 526.58 g/mol, XLogP of -1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-[(2R,3R,4S,5S,6S)-5-hydroxy-2,3-dimethoxy-6-methyloxan-4-yl]oxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-3,5-diol is sourced from PubChem (CID 162842808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).