[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate

C13H20O9 — CID 11045418

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(14)19-5-9-10(17)11(20-7(2)15)12(21-8(3)16)13(18-4)22-9/h9-13,17H,5H2,1-4H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeySZWIADUEFWYSBL-LBELIVKGSA-N
MW320.29 g/mol
LogP-0.85
Rot. Bonds5

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 11045418) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID11045418
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(14)19-5-9-10(17)11(20-7(2)15)12(21-8(3)16)13(18-4)22-9/h9-13,17H,5H2,1-4H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeySZWIADUEFWYSBL-LBELIVKGSA-N
XLogP-0.85
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(2S,3R,4S,5R,6R)-3-acetyloxy-5-hydroxy-2-methoxy-6-(prop-2-enoxycarbonyloxymethyl)oxan-4-yl] acetate
CID 102239278
[(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 134837859
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate (CID 11045418) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is SZWIADUEFWYSBL-LBELIVKGSA-N. The full InChI is InChI=1S/C13H20O9/c1-6(14)19-5-9-10(17)11(20-7(2)15)12(21-8(3)16)13(18-4)22-9/h9-13,17H,5H2,1-4H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 320.29 g/mol, XLogP of -0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11045418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).