methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate

C22H38O10 — CID 71098727

IUPACmethyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O[C@@H]2C(C)[C@@H](OC)OC(CO)[C@H]2O)C(OC(=O)C(C)(C)C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H38O10/c1-10-11(2)17(32-21(26)22(4,5)6)20(31-16(10)18(25)27-7)30-15-12(3)19(28-8)29-13(9-23)14(15)24/h10-17,19-20,23-24H,9H2,1-8H3/t10-,11-,12?,13?,14+,15+,16?,17?,19-,20+/m0/s1
InChIKeyRIITXPKEGPSBJA-GXUXAYHQSA-N
MW462.54 g/mol
LogP0.86
Rot. Bonds6

About methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate

methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate (PubChem CID 71098727) has the molecular formula C22H38O10 and a molecular weight of 462.54 g/mol. Its IUPAC name is methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate
PubChem CID71098727
Molecular FormulaC22H38O10
Molecular Weight462.54 g/mol
Exact Mass462.25
IUPAC Namemethyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](O[C@@H]2C(C)[C@@H](OC)OC(CO)[C@H]2O)C(OC(=O)C(C)(C)C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H38O10/c1-10-11(2)17(32-21(26)22(4,5)6)20(31-16(10)18(25)27-7)30-15-12(3)19(28-8)29-13(9-23)14(15)24/h10-17,19-20,23-24H,9H2,1-8H3/t10-,11-,12?,13?,14+,15+,16?,17?,19-,20+/m0/s1
InChIKeyRIITXPKEGPSBJA-GXUXAYHQSA-N
XLogP0.86
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102332761
methyl (2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolane-2-carboxylate
CID 25139528
methyl (2S,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 91858395
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyloxane-3,4-diol
CID 88976224
methyl (2S,3S,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,6-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 91846209
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 91412129
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257
4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-4-methoxy-3-(methylamino)oxan-2-yl]oxy-6-methoxyoxane-2-carboxylic acid
CID 90452431
2-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 20693657
(3R,4S,6R)-3-hydroxy-6-methoxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 169040218
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate (CID 71098727) is methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate is COC(=O)C1O[C@@H](O[C@@H]2C(C)[C@@H](OC)OC(CO)[C@H]2O)C(OC(=O)C(C)(C)C)[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate?
The InChIKey is RIITXPKEGPSBJA-GXUXAYHQSA-N. The full InChI is InChI=1S/C22H38O10/c1-10-11(2)17(32-21(26)22(4,5)6)20(31-16(10)18(25)27-7)30-15-12(3)19(28-8)29-13(9-23)14(15)24/h10-17,19-20,23-24H,9H2,1-8H3/t10-,11-,12?,13?,14+,15+,16?,17?,19-,20+/m0/s1.
What are the key properties of methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate?
methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate has a molecular weight of 462.54 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6R)-5-(2,2-dimethylpropanoyloxy)-6-[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-4-yl]oxy-3,4-dimethyloxane-2-carboxylate is sourced from PubChem (CID 71098727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).