[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate

C14H20O9 — CID 70841955

IUPAC[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1OC(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6-11(20-7(2)15)12(21-8(3)16)13(22-9(4)17)14(19-6)23-10(5)18/h6,11-14H,1-5H3/t6?,11-,12-,13?,14?/m0/s1
InChIKeyQZQMGQQOGJIDKJ-YBURKSLCSA-N
MW332.31 g/mol
LogP0.09
Rot. Bonds4

About [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate

[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate (PubChem CID 70841955) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
PubChem CID70841955
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)OC1OC(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H20O9/c1-6-11(20-7(2)15)12(21-8(3)16)13(22-9(4)17)14(19-6)23-10(5)18/h6,11-14H,1-5H3/t6?,11-,12-,13?,14?/m0/s1
InChIKeyQZQMGQQOGJIDKJ-YBURKSLCSA-N
XLogP0.09
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.09
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,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(3R,5R,6R)-5,6-diacetyloxy-4-methoxy-2-methyloxan-3-yl] acetate
CID 45050652
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromooxy-2-methyloxan-3-yl] acetate
CID 69342653
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(3S,6R)-4,5-diacetyloxy-2-methyl-6-[[(3R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-3-yl] acetate
CID 133126447
[(2S,3R,4R,5S)-4,5-diacetyloxy-6-dihydroxyphosphanyloxy-2-methyloxan-3-yl] acetate
CID 57038168

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate (CID 70841955) is [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate is CC(=O)OC1OC(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate?
The InChIKey is QZQMGQQOGJIDKJ-YBURKSLCSA-N. The full InChI is InChI=1S/C14H20O9/c1-6-11(20-7(2)15)12(21-8(3)16)13(22-9(4)17)14(19-6)23-10(5)18/h6,11-14H,1-5H3/t6?,11-,12-,13?,14?/m0/s1.
What are the key properties of [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate?
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate has a molecular weight of 332.31 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 70841955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).