[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

C26H38O17 — CID 54061484

IUPAC[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)(C(C)(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H38O17/c1-11(28)35-10-18-20(36-12(2)29)23(39-15(5)32)26(42-18,25(7,8)41-16(6)33)43-24-22(38-14(4)31)21(37-13(3)30)19(34)17(9-27)40-24/h17-24,27,34H,9-10H2,1-8H3/t17-,18-,19-,20-,21+,22-,23+,24-,26-/m1/s1
InChIKeyMAARXSFHTDAYLZ-XSLFHZNGSA-N
MW622.57 g/mol
LogP-1.19
Rot. Bonds11

About [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (PubChem CID 54061484) has the molecular formula C26H38O17 and a molecular weight of 622.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
PubChem CID54061484
Molecular FormulaC26H38O17
Molecular Weight622.57 g/mol
Exact Mass622.21
IUPAC Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)(C(C)(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H38O17/c1-11(28)35-10-18-20(36-12(2)29)23(39-15(5)32)26(42-18,25(7,8)41-16(6)33)43-24-22(38-14(4)31)21(37-13(3)30)19(34)17(9-27)40-24/h17-24,27,34H,9-10H2,1-8H3/t17-,18-,19-,20-,21+,22-,23+,24-,26-/m1/s1
InChIKeyMAARXSFHTDAYLZ-XSLFHZNGSA-N
XLogP-1.19
TPSA225.95 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.57
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate (CID 54061484) is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)(C(C)(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?
The InChIKey is MAARXSFHTDAYLZ-XSLFHZNGSA-N. The full InChI is InChI=1S/C26H38O17/c1-11(28)35-10-18-20(36-12(2)29)23(39-15(5)32)26(42-18,25(7,8)41-16(6)33)43-24-22(38-14(4)31)21(37-13(3)30)19(34)17(9-27)40-24/h17-24,27,34H,9-10H2,1-8H3/t17-,18-,19-,20-,21+,22-,23+,24-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate has a molecular weight of 622.57 g/mol, XLogP of -1.19, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(2-acetyloxypropan-2-yl)-5-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 54061484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).