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

C14H19ClO9 — CID 26470348

IUPAC[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](Cl)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H19ClO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12+,13+,14+/m0/s1
InChIKeyBYWPSIUIJNAJDV-RYMFRWLXSA-N
MW366.75 g/mol
LogP0.31
Rot. Bonds5

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

[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate (PubChem CID 26470348) has the molecular formula C14H19ClO9 and a molecular weight of 366.75 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
PubChem CID26470348
Molecular FormulaC14H19ClO9
Molecular Weight366.75 g/mol
Exact Mass366.07
IUPAC Name[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](Cl)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H19ClO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12+,13+,14+/m0/s1
InChIKeyBYWPSIUIJNAJDV-RYMFRWLXSA-N
XLogP0.31
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
CID 102136048
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate
CID 54124418
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11100577
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105
[(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-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate (CID 26470348) is [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](Cl)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate?
The InChIKey is BYWPSIUIJNAJDV-RYMFRWLXSA-N. The full InChI is InChI=1S/C14H19ClO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12+,13+,14+/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate?
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate has a molecular weight of 366.75 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate is sourced from PubChem (CID 26470348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).