[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate

C13H20O8 — CID 6428058

IUPAC[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
SMILESCOC[C@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-7(14)19-11-6-18-10(5-17-4)12(20-8(2)15)13(11)21-9(3)16/h10-13H,5-6H2,1-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyPLVOJUFADFXQMF-YVECIDJPSA-N
MW304.30 g/mol
LogP-0.17
Rot. Bonds5

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

[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate (PubChem CID 6428058) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
PubChem CID6428058
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
SMILESCOC[C@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-7(14)19-11-6-18-10(5-17-4)12(20-8(2)15)13(11)21-9(3)16/h10-13H,5-6H2,1-4H3/t10-,11+,12-,13-/m1/s1
InChIKeyPLVOJUFADFXQMF-YVECIDJPSA-N
XLogP-0.17
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-acetyloxy-5-(methoxymethyl)oxolan-3-yl] acetate
CID 526631
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(2R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 70902422
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
[(2R,3R,4R,5S)-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139782838
(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate
CID 526606
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 91751777
[(2S,3R,4R,5S)-4,5,6-triacetyloxy-2-(methoxymethyl)oxan-3-yl] acetate
CID 131709256
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate (CID 6428058) is [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate is COC[C@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate?
The InChIKey is PLVOJUFADFXQMF-YVECIDJPSA-N. The full InChI is InChI=1S/C13H20O8/c1-7(14)19-11-6-18-10(5-17-4)12(20-8(2)15)13(11)21-9(3)16/h10-13H,5-6H2,1-4H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate?
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate has a molecular weight of 304.30 g/mol, XLogP of -0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 6428058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).