[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C22H25ClO5 — CID 15663134

IUPAC[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](Cl)O[C@H]1C
InChIInChI=1S/C22H25ClO5/c1-15-19(28-16(2)24)20(25-13-17-9-5-3-6-10-17)21(22(23)27-15)26-14-18-11-7-4-8-12-18/h3-12,15,19-22H,13-14H2,1-2H3/t15-,19-,20+,21+,22+/m0/s1
InChIKeyRALYNROSVMVKNI-AAZWCJRRSA-N
MW404.89 g/mol
LogP4.07
Rot. Bonds7

About [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 15663134) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID15663134
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](Cl)O[C@H]1C
InChIInChI=1S/C22H25ClO5/c1-15-19(28-16(2)24)20(25-13-17-9-5-3-6-10-17)21(22(23)27-15)26-14-18-11-7-4-8-12-18/h3-12,15,19-22H,13-14H2,1-2H3/t15-,19-,20+,21+,22+/m0/s1
InChIKeyRALYNROSVMVKNI-AAZWCJRRSA-N
XLogP4.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 101152536
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11016689
[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 15663134) is [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](Cl)O[C@H]1C.
What is the InChIKey of [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is RALYNROSVMVKNI-AAZWCJRRSA-N. The full InChI is InChI=1S/C22H25ClO5/c1-15-19(28-16(2)24)20(25-13-17-9-5-3-6-10-17)21(22(23)27-15)26-14-18-11-7-4-8-12-18/h3-12,15,19-22H,13-14H2,1-2H3/t15-,19-,20+,21+,22+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 404.89 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 15663134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).