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

C12H16Cl2O7 — CID 102136048

IUPAC[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Cl)[C@H](Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16Cl2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3/t8-,9-,10-,11-,12+/m1/s1
InChIKeyGZQNLBRXBFVOGJ-OOCWMUITSA-N
MW343.16 g/mol
LogP0.98
Rot. Bonds4

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

[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate (PubChem CID 102136048) has the molecular formula C12H16Cl2O7 and a molecular weight of 343.16 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
PubChem CID102136048
Molecular FormulaC12H16Cl2O7
Molecular Weight343.16 g/mol
Exact Mass342.03
IUPAC Name[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Cl)[C@H](Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C12H16Cl2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3/t8-,9-,10-,11-,12+/m1/s1
InChIKeyGZQNLBRXBFVOGJ-OOCWMUITSA-N
XLogP0.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate
CID 54124418
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 26470348
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(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
gold(1+);(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
CID 122364678
[(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
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate (CID 102136048) is [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Cl)[C@H](Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate?
The InChIKey is GZQNLBRXBFVOGJ-OOCWMUITSA-N. The full InChI is InChI=1S/C12H16Cl2O7/c1-5(15)18-4-8-10(19-6(2)16)11(20-7(3)17)9(13)12(14)21-8/h8-12H,4H2,1-3H3/t8-,9-,10-,11-,12+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate has a molecular weight of 343.16 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate is sourced from PubChem (CID 102136048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).