[(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate

C18H32O11S — CID 59042881

IUPAC[(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate
SMILESCO[C@H]1O[C@H](OC=O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OC)C(C)C2C)C(C)C1C
InChIInChI=1S/C18H32O11S/c1-9-12(4)17(27-13(14(9)23-5)7-26-30(20,21)22)28-15-10(2)11(3)16(24-6)29-18(15)25-8-19/h8-18H,7H2,1-6H3,(H,20,21,22)/t9?,10?,11?,12?,13-,14+,15+,16+,17-,18+/m1/s1
InChIKeyHUQWNJAHVZPWJI-RJHYWNNPSA-N
MW456.51 g/mol
LogP0.98
Rot. Bonds9

About [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate

[(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate (PubChem CID 59042881) has the molecular formula C18H32O11S and a molecular weight of 456.51 g/mol. Its IUPAC name is [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate.

Molecular Properties

Compound Name[(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate
PubChem CID59042881
Molecular FormulaC18H32O11S
Molecular Weight456.51 g/mol
Exact Mass456.17
IUPAC Name[(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate
SMILESCO[C@H]1O[C@H](OC=O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OC)C(C)C2C)C(C)C1C
InChIInChI=1S/C18H32O11S/c1-9-12(4)17(27-13(14(9)23-5)7-26-30(20,21)22)28-15-10(2)11(3)16(24-6)29-18(15)25-8-19/h8-18H,7H2,1-6H3,(H,20,21,22)/t9?,10?,11?,12?,13-,14+,15+,16+,17-,18+/m1/s1
InChIKeyHUQWNJAHVZPWJI-RJHYWNNPSA-N
XLogP0.98
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid
CID 88887531
[(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate
CID 89101898
(3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
CID 91123324
[4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate
CID 130265726
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 102152598
[(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate
CID 158368042
[(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)
CID 123198831
[(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate
CID 122626556
disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 10370866
[(2R,3S,4R,5S)-2,5-bis(sulfooxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate
CID 87746469
(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-[(2R,3S,4S,5R,6S)-6-methoxy-4-(sulfomethyl)-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 101483506
2-[(3S,5S,6S)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetic acid
CID 122650248

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate?
The IUPAC name of [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate (CID 59042881) is [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate.
What is the SMILES notation for [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate?
The canonical SMILES for [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate is CO[C@H]1O[C@H](OC=O)[C@@H](O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H](OC)C(C)C2C)C(C)C1C.
What is the InChIKey of [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate?
The InChIKey is HUQWNJAHVZPWJI-RJHYWNNPSA-N. The full InChI is InChI=1S/C18H32O11S/c1-9-12(4)17(27-13(14(9)23-5)7-26-30(20,21)22)28-15-10(2)11(3)16(24-6)29-18(15)25-8-19/h8-18H,7H2,1-6H3,(H,20,21,22)/t9?,10?,11?,12?,13-,14+,15+,16+,17-,18+/m1/s1.
What are the key properties of [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate?
[(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate has a molecular weight of 456.51 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-6-methoxy-3-[(2R,5S,6R)-5-methoxy-3,4-dimethyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethyloxan-2-yl] formate is sourced from PubChem (CID 59042881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).