[(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate

C24H33ClO7S — CID 100998841

IUPAC[(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)CCl
InChIInChI=1S/C24H33ClO7S/c1-14-17(30-16(26)13-25)18(31-21(27)23(2,3)4)19(32-22(28)24(5,6)7)20(29-14)33-15-11-9-8-10-12-15/h8-12,14,17-20H,13H2,1-7H3/t14-,17+,18+,19-,20+/m1/s1
InChIKeyHJWNMIBIGKVAQM-OITRIXBGSA-N
MW501.04 g/mol
LogP4.59
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate (PubChem CID 100998841) has the molecular formula C24H33ClO7S and a molecular weight of 501.04 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate
PubChem CID100998841
Molecular FormulaC24H33ClO7S
Molecular Weight501.04 g/mol
Exact Mass500.16
IUPAC Name[(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)CCl
InChIInChI=1S/C24H33ClO7S/c1-14-17(30-16(26)13-25)18(31-21(27)23(2,3)4)19(32-22(28)24(5,6)7)20(29-14)33-15-11-9-8-10-12-15/h8-12,14,17-20H,13H2,1-7H3/t14-,17+,18+,19-,20+/m1/s1
InChIKeyHJWNMIBIGKVAQM-OITRIXBGSA-N
XLogP4.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.04
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
CID 11467013
[(2S,3R,4R,5S,6S)-4-(2-chloroacetyl)oxy-6-methyl-2-(4-methylphenyl)sulfanyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 44598557
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-2-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl] acetate
CID 163339393
[(3S,4R,6S)-2-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 58676468
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)-3-hydroxyoxan-2-yl]methyl benzoate
CID 14215274
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177734
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177737
[(2S,3S,4R,5S,6R)-3-hydroxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-4-yl] 3-cyano-2,2-dimethylpropanoate
CID 132532774
(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate
CID 58784418
[(2S,3R,4S,5S,6R)-5-hydroxy-6-(phenylmethoxymethyl)-2-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] 2,2-dimethylpropanoate
CID 11730623

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate (CID 100998841) is [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate is C[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)CCl.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate?
The InChIKey is HJWNMIBIGKVAQM-OITRIXBGSA-N. The full InChI is InChI=1S/C24H33ClO7S/c1-14-17(30-16(26)13-25)18(31-21(27)23(2,3)4)19(32-22(28)24(5,6)7)20(29-14)33-15-11-9-8-10-12-15/h8-12,14,17-20H,13H2,1-7H3/t14-,17+,18+,19-,20+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate has a molecular weight of 501.04 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3-(2-chloroacetyl)oxy-5-(2,2-dimethylpropanoyloxy)-2-methyl-6-phenylsulfanyloxan-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 100998841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).