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

C14H22O7 — CID 134975373

IUPAC[(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C)C(OC(C)=O)C(OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H22O7/c1-7-12(6-18-9(3)15)19-8(2)14(21-11(5)17)13(7)20-10(4)16/h7-8,12-14H,6H2,1-5H3/t7-,8+,12?,13?,14?/m1/s1
InChIKeyOKZCYMDJRXDIRM-XFPITGMLSA-N
MW302.32 g/mol
LogP0.84
Rot. Bonds4

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

[(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate (PubChem CID 134975373) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate
PubChem CID134975373
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C)C(OC(C)=O)C(OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H22O7/c1-7-12(6-18-9(3)15)19-8(2)14(21-11(5)17)13(7)20-10(4)16/h7-8,12-14H,6H2,1-5H3/t7-,8+,12?,13?,14?/m1/s1
InChIKeyOKZCYMDJRXDIRM-XFPITGMLSA-N
XLogP0.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-Acetyl-1,5-anhydro-2,3,6-tri-O-ethylglucitol
CID 195312
[(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate
CID 134915156
(3,4,5-Triacetyloxy-6-methyloxan-2-yl)methyl acetate
CID 14157747
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 14157748
[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 59991003
[(3R,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 60055939
[(3R,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 117714136
[(3R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 135015001
[(3S,4R,5R,6R)-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate
CID 58062019
[(3R,4R,5R,6R)-2-acetyloxy-6-ethyl-4-(2-fluoroethoxy)-5-methyloxan-3-yl] acetate
CID 58062038
[(3S,4S,6R)-5-acetyloxy-6-fluoro-3,4-dimethyloxan-2-yl]methyl acetate
CID 70933914

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate (CID 134975373) is [(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](C)C(OC(C)=O)C(OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate?
The InChIKey is OKZCYMDJRXDIRM-XFPITGMLSA-N. The full InChI is InChI=1S/C14H22O7/c1-7-12(6-18-9(3)15)19-8(2)14(21-11(5)17)13(7)20-10(4)16/h7-8,12-14H,6H2,1-5H3/t7-,8+,12?,13?,14?/m1/s1.
What are the key properties of [(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate?
[(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate has a molecular weight of 302.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5-diacetyloxy-3,6-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134975373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).