methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate

C23H23ClO9 — CID 10906936

IUPACmethyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(O)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CCl
InChIInChI=1S/C23H23ClO9/c1-29-22(27)20-18(31-16(25)12-24)17(30-13-14-8-4-2-5-9-14)19(23(28)33-20)32-21(26)15-10-6-3-7-11-15/h2-11,17-20,23,28H,12-13H2,1H3/t17-,18-,19+,20+,23?/m0/s1
InChIKeyZUQYTPKCSRDMAH-AQIKNHSSSA-N
MW478.88 g/mol
LogP1.84
Rot. Bonds8

About methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 10906936) has the molecular formula C23H23ClO9 and a molecular weight of 478.88 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID10906936
Molecular FormulaC23H23ClO9
Molecular Weight478.88 g/mol
Exact Mass478.10
IUPAC Namemethyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(O)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CCl
InChIInChI=1S/C23H23ClO9/c1-29-22(27)20-18(31-16(25)12-24)17(30-13-14-8-4-2-5-9-14)19(23(28)33-20)32-21(26)15-10-6-3-7-11-15/h2-11,17-20,23,28H,12-13H2,1H3/t17-,18-,19+,20+,23?/m0/s1
InChIKeyZUQYTPKCSRDMAH-AQIKNHSSSA-N
XLogP1.84
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 134878449
methyl (2R,3S,4R,5R,6S)-3-acetyloxy-5,6-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 140665819
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
methyl (3S,4R)-4,5-dibenzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxyoxane-2-carboxylate
CID 70948251
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
CID 171124235
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
CID 171121872
[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 44598557
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate (CID 10906936) is methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1OC(O)[C@H](OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)CCl.
What is the InChIKey of methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is ZUQYTPKCSRDMAH-AQIKNHSSSA-N. The full InChI is InChI=1S/C23H23ClO9/c1-29-22(27)20-18(31-16(25)12-24)17(30-13-14-8-4-2-5-9-14)19(23(28)33-20)32-21(26)15-10-6-3-7-11-15/h2-11,17-20,23,28H,12-13H2,1H3/t17-,18-,19+,20+,23?/m0/s1.
What are the key properties of methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 478.88 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R)-5-benzoyloxy-3-(2-chloroacetyl)oxy-6-hydroxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 10906936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).