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

C24H27ClO6S — CID 129287881

IUPAC[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(Cl)cc3)c2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27ClO6S/c1-13-5-8-17(12-18(13)11-16-6-9-19(25)10-7-16)21-22(29-14(2)26)20(28)23(30-15(3)27)24(31-21)32-4/h5-10,12,20-24,28H,11H2,1-4H3/t20-,21+,22-,23+,24-/m1/s1
InChIKeyQCOPXUJGRPMQTI-QWQGWLCTSA-N
MW478.99 g/mol
LogP4.22
Rot. Bonds6

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

[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate (PubChem CID 129287881) has the molecular formula C24H27ClO6S and a molecular weight of 478.99 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
PubChem CID129287881
Molecular FormulaC24H27ClO6S
Molecular Weight478.99 g/mol
Exact Mass478.12
IUPAC Name[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(Cl)cc3)c2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H27ClO6S/c1-13-5-8-17(12-18(13)11-16-6-9-19(25)10-7-16)21-22(29-14(2)26)20(28)23(30-15(3)27)24(31-21)32-4/h5-10,12,20-24,28H,11H2,1-4H3/t20-,21+,22-,23+,24-/m1/s1
InChIKeyQCOPXUJGRPMQTI-QWQGWLCTSA-N
XLogP4.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S,4R,5S,6R)-3,5-diacetyloxy-2-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 169296425
[(2R,3S,4R,5S,6R)-5-acetyloxy-2-[4-chloro-3-[(4-methylphenyl)methyl]phenyl]-3-methyl-6-methylsulfanyloxan-4-yl] acetate
CID 68643158
[(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
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,3S,4R,5S,6R)-3,5-diacetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 59431068
[(2R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-methyl-3-[(4-methylsulfanylphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 71098872
N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide
CID 133081852
2,2-dimethyl-3-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethylamino]propanamide
CID 133081846
(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 155130160
[3-acetyloxy-2-[3-[(5-bromothiophen-2-yl)methyl]-4-methylphenyl]-6-methylsulfanyloxan-4-yl] acetate
CID 123314012
sodium;[(3R,4S,5R,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-5,6-dimethyl-3-methylsulfanyloxan-4-yl] acetate;(3R,4R,5S,6R)-2-[3-[[5-[4-(hydroxymethyl)phenyl]thiophen-2-yl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;methanolate
CID 160513579
N-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081857

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate (CID 129287881) is [(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(Cl)cc3)c2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate?
The InChIKey is QCOPXUJGRPMQTI-QWQGWLCTSA-N. The full InChI is InChI=1S/C24H27ClO6S/c1-13-5-8-17(12-18(13)11-16-6-9-19(25)10-7-16)21-22(29-14(2)26)20(28)23(30-15(3)27)24(31-21)32-4/h5-10,12,20-24,28H,11H2,1-4H3/t20-,21+,22-,23+,24-/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate has a molecular weight of 478.99 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-5-acetyloxy-2-[3-[(4-chlorophenyl)methyl]-4-methylphenyl]-4-hydroxy-6-methylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 129287881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).