[(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate

C19H35NO8 — CID 158861926

IUPAC[(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate
SMILESCNC1[C@H](OC)OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@@H](O)C(OC)[C@@H]2C)[C@@H]1C
InChIInChI=1S/C19H35NO8/c1-9-14(20-5)19(24-7)27-13(8-25-12(4)21)16(9)28-18-10(2)17(23-6)15(22)11(3)26-18/h9-11,13-20,22H,8H2,1-7H3/t9-,10+,11?,13?,14?,15-,16+,17?,18+,19-/m1/s1
InChIKeyXCEIOLYCAGVDLD-QFOIYRKESA-N
MW405.49 g/mol
LogP0.29
Rot. Bonds7

About [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate

[(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate (PubChem CID 158861926) has the molecular formula C19H35NO8 and a molecular weight of 405.49 g/mol. Its IUPAC name is [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate
PubChem CID158861926
Molecular FormulaC19H35NO8
Molecular Weight405.49 g/mol
Exact Mass405.24
IUPAC Name[(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate
SMILESCNC1[C@H](OC)OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@@H](O)C(OC)[C@@H]2C)[C@@H]1C
InChIInChI=1S/C19H35NO8/c1-9-14(20-5)19(24-7)27-13(8-25-12(4)21)16(9)28-18-10(2)17(23-6)15(22)11(3)26-18/h9-11,13-20,22H,8H2,1-7H3/t9-,10+,11?,13?,14?,15-,16+,17?,18+,19-/m1/s1
InChIKeyXCEIOLYCAGVDLD-QFOIYRKESA-N
XLogP0.29
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(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
(3-acetyloxy-4-hydroxy-6-methoxy-5-methyloxan-2-yl)methyl acetate
CID 59701764
[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121421593
[(3R,5S,6R)-5-acetyloxy-6-[(3S,5S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-3-hydroxy-4-methyloxan-2-yl]methyl acetate
CID 121421604
[(3R,4S,6S)-6-[(3R,4R,6S)-6-[(2R,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6R)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-methoxy-2,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate
CID 58302095
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162646051
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 91861529
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10819475
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 54352439
[(2S,3S,6R)-3-[(2S,4R,5S)-6-benzyl-5-hydroxy-3,4-dimethyloxan-2-yl]oxy-6-[(2S,3R,6S)-2-benzyl-4-methoxy-6-[(3S,4R,6S)-6-methoxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]methyl acetate
CID 88933458
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155462846

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate (CID 158861926) is [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate is CNC1[C@H](OC)OC(COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@@H](O)C(OC)[C@@H]2C)[C@@H]1C.
What is the InChIKey of [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate?
The InChIKey is XCEIOLYCAGVDLD-QFOIYRKESA-N. The full InChI is InChI=1S/C19H35NO8/c1-9-14(20-5)19(24-7)27-13(8-25-12(4)21)16(9)28-18-10(2)17(23-6)15(22)11(3)26-18/h9-11,13-20,22H,8H2,1-7H3/t9-,10+,11?,13?,14?,15-,16+,17?,18+,19-/m1/s1.
What are the key properties of [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate?
[(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate has a molecular weight of 405.49 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6R)-3-[(2S,3S,5R)-5-hydroxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4-methyl-5-(methylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 158861926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).