[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate

C16H21ClO6 — CID 102084860

IUPAC[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OC(=O)CCl
InChIInChI=1S/C16H21ClO6/c1-10-13(19)14(21-9-11-6-4-3-5-7-11)15(16(20-2)22-10)23-12(18)8-17/h3-7,10,13-16,19H,8-9H2,1-2H3/t10-,13-,14+,15+,16+/m0/s1
InChIKeyZCMZFHHAAFDDHW-BVEJOUGXSA-N
MW344.79 g/mol
LogP1.47
Rot. Bonds6

About [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate

[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate (PubChem CID 102084860) has the molecular formula C16H21ClO6 and a molecular weight of 344.79 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate
PubChem CID102084860
Molecular FormulaC16H21ClO6
Molecular Weight344.79 g/mol
Exact Mass344.10
IUPAC Name[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate
SMILESCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OC(=O)CCl
InChIInChI=1S/C16H21ClO6/c1-10-13(19)14(21-9-11-6-4-3-5-7-11)15(16(20-2)22-10)23-12(18)8-17/h3-7,10,13-16,19H,8-9H2,1-2H3/t10-,13-,14+,15+,16+/m0/s1
InChIKeyZCMZFHHAAFDDHW-BVEJOUGXSA-N
XLogP1.47
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
6-(4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl)oxy-2-methyl-5-phenylmethoxyoxane-3,4-diol
CID 163040985
(2S,3R,4R,5S,6S)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-methyl-4-phenylmethoxyoxane-3,5-diol
CID 101238570
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
(2S,3R,4S,5R,6S)-6-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 14525549
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
(2R,3R,4R,5S,6S)-3-fluoro-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-ol
CID 14052144

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate (CID 102084860) is [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate is CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OC(=O)CCl.
What is the InChIKey of [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate?
The InChIKey is ZCMZFHHAAFDDHW-BVEJOUGXSA-N. The full InChI is InChI=1S/C16H21ClO6/c1-10-13(19)14(21-9-11-6-4-3-5-7-11)15(16(20-2)22-10)23-12(18)8-17/h3-7,10,13-16,19H,8-9H2,1-2H3/t10-,13-,14+,15+,16+/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate?
[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate has a molecular weight of 344.79 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] 2-chloroacetate is sourced from PubChem (CID 102084860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).