[(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate

C17H20Cl2O6 — CID 67553369

IUPAC[(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CCl)[C@@H](Cl)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C17H20Cl2O6/c1-10(20)23-16-15(22-9-12-6-4-3-5-7-12)14(19)13(8-18)25-17(16)24-11(2)21/h3-7,13-17H,8-9H2,1-2H3/t13-,14-,15+,16-,17+/m1/s1
InChIKeyHFKYJUPWXLLHIT-UUAJXVIYSA-N
MW391.25 g/mol
LogP2.64
Rot. Bonds6

About [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate

[(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 67553369) has the molecular formula C17H20Cl2O6 and a molecular weight of 391.25 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate
PubChem CID67553369
Molecular FormulaC17H20Cl2O6
Molecular Weight391.25 g/mol
Exact Mass390.06
IUPAC Name[(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CCl)[C@@H](Cl)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C17H20Cl2O6/c1-10(20)23-16-15(22-9-12-6-4-3-5-7-12)14(19)13(8-18)25-17(16)24-11(2)21/h3-7,13-17H,8-9H2,1-2H3/t13-,14-,15+,16-,17+/m1/s1
InChIKeyHFKYJUPWXLLHIT-UUAJXVIYSA-N
XLogP2.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3S,4S,5R,6R)-6-acetyloxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 12900869
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2R,3R,4S,5R,6S)-6-(acetamidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101099088

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate (CID 67553369) is [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@H]1O[C@H](CCl)[C@@H](Cl)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is HFKYJUPWXLLHIT-UUAJXVIYSA-N. The full InChI is InChI=1S/C17H20Cl2O6/c1-10(20)23-16-15(22-9-12-6-4-3-5-7-12)14(19)13(8-18)25-17(16)24-11(2)21/h3-7,13-17H,8-9H2,1-2H3/t13-,14-,15+,16-,17+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate?
[(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 391.25 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-2-acetyloxy-5-chloro-6-(chloromethyl)-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 67553369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).