[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate

C25H29ClO5S — CID 68643158

IUPAC[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate
SMILESCS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C)cc3)c2)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H29ClO5S/c1-14-6-8-18(9-7-14)12-20-13-19(10-11-21(20)26)22-15(2)23(29-16(3)27)24(30-17(4)28)25(31-22)32-5/h6-11,13,15,22-25H,12H2,1-5H3/t15-,22+,23+,24-,25+/m0/s1
InChIKeyJHTBQPFWVPZWEB-WATYMUHGSA-N
MW477.02 g/mol
LogP5.50
Rot. Bonds6

About [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate

[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate (PubChem CID 68643158) has the molecular formula C25H29ClO5S and a molecular weight of 477.02 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate
PubChem CID68643158
Molecular FormulaC25H29ClO5S
Molecular Weight477.02 g/mol
Exact Mass476.14
IUPAC Name[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate
SMILESCS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C)cc3)c2)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H29ClO5S/c1-14-6-8-18(9-7-14)12-20-13-19(10-11-21(20)26)22-15(2)23(29-16(3)27)24(30-17(4)28)25(31-22)32-5/h6-11,13,15,22-25H,12H2,1-5H3/t15-,22+,23+,24-,25+/m0/s1
InChIKeyJHTBQPFWVPZWEB-WATYMUHGSA-N
XLogP5.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.02
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 59431068
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 169296425
[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
CID 129287881
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate
CID 166846001
[(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340789
[4,5-diacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-yl] acetate
CID 123737769
[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[[4-[(E)-5-hydroxy-3,4-dimethylpent-1-enyl]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 90183230
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[(4-acetylphenyl)methyl]-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 59557758
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[3.3]heptan-2-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148219
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-spiro[2.5]octan-6-ylphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 90148244

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate (CID 68643158) is [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate is CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(C)cc3)c2)[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate?
The InChIKey is JHTBQPFWVPZWEB-WATYMUHGSA-N. The full InChI is InChI=1S/C25H29ClO5S/c1-14-6-8-18(9-7-14)12-20-13-19(10-11-21(20)26)22-15(2)23(29-16(3)27)24(30-17(4)28)25(31-22)32-5/h6-11,13,15,22-25H,12H2,1-5H3/t15-,22+,23+,24-,25+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate?
[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate has a molecular weight of 477.02 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 68643158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).