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

C17H24O6S — CID 10760724

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H24O6S/c1-17(2,3)16(21)22-9-11-12(18)13(19)14(20)15(23-11)24-10-7-5-4-6-8-10/h4-8,11-15,18-20H,9H2,1-3H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyDTZIATNGUPCDQU-QMIVOQANSA-N
MW356.44 g/mol
LogP1.18
Rot. Bonds4

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

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10760724) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10760724
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H24O6S/c1-17(2,3)16(21)22-9-11-12(18)13(19)14(20)15(23-11)24-10-7-5-4-6-8-10/h4-8,11-15,18-20H,9H2,1-3H3/t11-,12-,13+,14-,15+/m1/s1
InChIKeyDTZIATNGUPCDQU-QMIVOQANSA-N
XLogP1.18
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(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
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(4R,6S,7R)-7-diphenylphosphanyloxy-2,2-dimethyl-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2,2-dimethylpropanoate
CID 11992815
(2S,3R,4S,5S,6R)-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxane-3,4,5-triol
CID 11203329
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71490751
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(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)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10760724) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DTZIATNGUPCDQU-QMIVOQANSA-N. The full InChI is InChI=1S/C17H24O6S/c1-17(2,3)16(21)22-9-11-12(18)13(19)14(20)15(23-11)24-10-7-5-4-6-8-10/h4-8,11-15,18-20H,9H2,1-3H3/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 356.44 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10760724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).