[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate

C18H24O7S — CID 10949006

IUPAC[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](CO)[C@@]1(C)O
InChIInChI=1S/C18H24O7S/c1-11(20)8-9-14(21)25-16-15(22)17(24-13(10-19)18(16,2)23)26-12-6-4-3-5-7-12/h3-7,13,15-17,19,22-23H,8-10H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1
InChIKeyVMNVQSVFUGWWNA-FXXCCUJSSA-N
MW384.45 g/mol
LogP0.89
Rot. Bonds7

About [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate

[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate (PubChem CID 10949006) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate
PubChem CID10949006
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](CO)[C@@]1(C)O
InChIInChI=1S/C18H24O7S/c1-11(20)8-9-14(21)25-16-15(22)17(24-13(10-19)18(16,2)23)26-12-6-4-3-5-7-12/h3-7,13,15-17,19,22-23H,8-10H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1
InChIKeyVMNVQSVFUGWWNA-FXXCCUJSSA-N
XLogP0.89
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 10894597
[4,5-Diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 14311903
(2S,3R,4R,6R)-4-Hydroxy-2,4-dimethyl-6-(phenylthio)tetrahydro-2H-pyran-3-yl acetate
CID 71660695
[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate
CID 102161094
phenyl 2-O-acetyl-1-thio-beta-l-arabinopyranoside
CID 129744436
[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134837467
[(3R,6R)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134864435
pivaloyl(-2)[pivaloyl(-6)]Hex-SPh
CID 134864440
dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
[(3R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 146170075
3-[(2,2-dimethylpropanoyl)oxy]-5-hydroxy-6-(hydroxymethyl)-2-(phenylsulfanyl)tetrahydro-2H-pyran-4-yl pivalate
CID 145923936
[(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate
CID 10020164

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate (CID 10949006) is [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](CO)[C@@]1(C)O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate?
The InChIKey is VMNVQSVFUGWWNA-FXXCCUJSSA-N. The full InChI is InChI=1S/C18H24O7S/c1-11(20)8-9-14(21)25-16-15(22)17(24-13(10-19)18(16,2)23)26-12-6-4-3-5-7-12/h3-7,13,15-17,19,22-23H,8-10H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate?
[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate has a molecular weight of 384.45 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-3-methyl-6-phenylsulfanyloxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 10949006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).