[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate

C29H29ClO6S — CID 44598557

IUPAC[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCc1ccc(S[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OC(=O)CCl)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29ClO6S/c1-19-13-15-23(16-14-19)37-29-27(36-28(32)22-11-7-4-8-12-22)26(35-24(31)17-30)25(20(2)34-29)33-18-21-9-5-3-6-10-21/h3-16,20,25-27,29H,17-18H2,1-2H3/t20-,25-,26+,27+,29-/m0/s1
InChIKeyXIAQJJBBWSWEIH-ACBJVMNASA-N
MW541.07 g/mol
LogP5.79
Rot. Bonds9

About [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate

[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 44598557) has the molecular formula C29H29ClO6S and a molecular weight of 541.07 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID44598557
Molecular FormulaC29H29ClO6S
Molecular Weight541.07 g/mol
Exact Mass540.14
IUPAC Name[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCc1ccc(S[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OC(=O)CCl)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H29ClO6S/c1-19-13-15-23(16-14-19)37-29-27(36-28(32)22-11-7-4-8-12-22)26(35-24(31)17-30)25(20(2)34-29)33-18-21-9-5-3-6-10-21/h3-16,20,25-27,29H,17-18H2,1-2H3/t20-,25-,26+,27+,29-/m0/s1
InChIKeyXIAQJJBBWSWEIH-ACBJVMNASA-N
XLogP5.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
CID 90477086
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
(2R,3S,4R,5S,6R)-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxane-3,4-diol
CID 176755855
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] benzoate
CID 10102063
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
CID 132577651
[(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate
CID 100998841
[(2S,5R)-4,5-dihydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 154474342
methyl (3S,4S,6S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 90872634
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 44598557) is [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate is Cc1ccc(S[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OC(=O)CCl)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is XIAQJJBBWSWEIH-ACBJVMNASA-N. The full InChI is InChI=1S/C29H29ClO6S/c1-19-13-15-23(16-14-19)37-29-27(36-28(32)22-11-7-4-8-12-22)26(35-24(31)17-30)25(20(2)34-29)33-18-21-9-5-3-6-10-21/h3-16,20,25-27,29H,17-18H2,1-2H3/t20-,25-,26+,27+,29-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate?
[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 541.07 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 44598557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).