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

C15H22O9 — CID 158494723

IUPAC[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C15H22O9/c1-7-12(6-20-8(2)16)24-15(23-11(5)19)14(22-10(4)18)13(7)21-9(3)17/h7,12-15H,6H2,1-5H3/t7-,12-,13+,14+,15?/m0/s1
InChIKeyADJXVNDEOGNZRB-BQROUFCHSA-N
MW346.33 g/mol
LogP0.34
Rot. Bonds5

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

[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate (PubChem CID 158494723) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
PubChem CID158494723
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C15H22O9/c1-7-12(6-20-8(2)16)24-15(23-11(5)19)14(22-10(4)18)13(7)21-9(3)17/h7,12-15H,6H2,1-5H3/t7-,12-,13+,14+,15?/m0/s1
InChIKeyADJXVNDEOGNZRB-BQROUFCHSA-N
XLogP0.34
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.34
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

[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,6S)-3,6-diacetyloxy-5-methoxy-4-methyloxan-2-yl]methyl acetate
CID 155462846
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
[(3R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 134850004
[(2R,3R,4R,5R,6S)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 102239836
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-3-fluorooxan-2-yl]methyl acetate
CID 22870722

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate (CID 158494723) is [(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate?
The InChIKey is ADJXVNDEOGNZRB-BQROUFCHSA-N. The full InChI is InChI=1S/C15H22O9/c1-7-12(6-20-8(2)16)24-15(23-11(5)19)14(22-10(4)18)13(7)21-9(3)17/h7,12-15H,6H2,1-5H3/t7-,12-,13+,14+,15?/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate has a molecular weight of 346.33 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 158494723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).