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

C13H20O9 — CID 134937092

IUPAC[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
SMILESCOC1O[C@@H](OC)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(14)19-9-10(20-7(2)15)12(17-4)22-13(18-5)11(9)21-8(3)16/h9-13H,1-5H3/t9?,10-,11+,12-,13?/m1/s1
InChIKeySFWQYPDQTKWHBA-VFIJVLHUSA-N
MW320.29 g/mol
LogP-0.24
Rot. Bonds5

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

[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate (PubChem CID 134937092) has the molecular formula C13H20O9 and a molecular weight of 320.29 g/mol. Its IUPAC name is [(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
PubChem CID134937092
Molecular FormulaC13H20O9
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
SMILESCOC1O[C@@H](OC)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O9/c1-6(14)19-9-10(20-7(2)15)12(17-4)22-13(18-5)11(9)21-8(3)16/h9-13H,1-5H3/t9?,10-,11+,12-,13?/m1/s1
InChIKeySFWQYPDQTKWHBA-VFIJVLHUSA-N
XLogP-0.24
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(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
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate
CID 147641318
[(2R,3R,4S,5S,6S)-4,5,6-trimethoxy-2-methyloxan-3-yl] acetate
CID 22214876

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate?
The IUPAC name of [(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate (CID 134937092) is [(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate.
What is the SMILES notation for [(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate?
The canonical SMILES for [(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate is COC1O[C@@H](OC)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate?
The InChIKey is SFWQYPDQTKWHBA-VFIJVLHUSA-N. The full InChI is InChI=1S/C13H20O9/c1-6(14)19-9-10(20-7(2)15)12(17-4)22-13(18-5)11(9)21-8(3)16/h9-13H,1-5H3/t9?,10-,11+,12-,13?/m1/s1.
What are the key properties of [(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate?
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate has a molecular weight of 320.29 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate is sourced from PubChem (CID 134937092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).