methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate

C14H20O5S — CID 11162386

IUPACmethyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate
SMILESCOC(=O)C[C@H](O)C[C@@H](O)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O5S/c1-10-3-5-13(6-4-10)20(18)9-12(16)7-11(15)8-14(17)19-2/h3-6,11-12,15-16H,7-9H2,1-2H3/t11-,12-,20+/m1/s1
InChIKeyQDPUKDIYCQDRNP-HTGLOVNISA-N
MW300.38 g/mol
LogP0.78
Rot. Bonds7

About methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate

methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate (PubChem CID 11162386) has the molecular formula C14H20O5S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate.

Molecular Properties

Compound Namemethyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate
PubChem CID11162386
Molecular FormulaC14H20O5S
Molecular Weight300.38 g/mol
Exact Mass300.10
IUPAC Namemethyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate
SMILESCOC(=O)C[C@H](O)C[C@@H](O)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O5S/c1-10-3-5-13(6-4-10)20(18)9-12(16)7-11(15)8-14(17)19-2/h3-6,11-12,15-16H,7-9H2,1-2H3/t11-,12-,20+/m1/s1
InChIKeyQDPUKDIYCQDRNP-HTGLOVNISA-N
XLogP0.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tosylglucose
CID 54543961
6-Tosylglucose
CID 129647052
(2R,3S,4S,5S)-2-fluoro-3,4,5,6-tetrahydroxy-6-(4-methylphenyl)sulfonylhexanal
CID 18647290
Methyl 3-hydroxy-5-[4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 90196370
Methyl 3-hydroxy-5-[methylidene-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl]pentanoate
CID 124002866
6-Methoxy-7-[4-(trifluoromethyl)phenyl]sulfonylheptanoic acid
CID 167254412
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
Ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate
CID 15618216
Ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
CID 15618217
4,6-Dimethoxy-7-(4-tolylthio)heptan-2-one
CID 15811974
ethyl (1R,2S,5S)-2-hydroxy-5-(4-methylphenyl)sulfanylcyclopentane-1-carboxylate
CID 101138025

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate?
The IUPAC name of methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate (CID 11162386) is methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate.
What is the SMILES notation for methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate?
The canonical SMILES for methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate is COC(=O)C[C@H](O)C[C@@H](O)C[S@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate?
The InChIKey is QDPUKDIYCQDRNP-HTGLOVNISA-N. The full InChI is InChI=1S/C14H20O5S/c1-10-3-5-13(6-4-10)20(18)9-12(16)7-11(15)8-14(17)19-2/h3-6,11-12,15-16H,7-9H2,1-2H3/t11-,12-,20+/m1/s1.
What are the key properties of methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate?
methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate has a molecular weight of 300.38 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-3,5-dihydroxy-6-[(S)-(4-methylphenyl)sulfinyl]hexanoate is sourced from PubChem (CID 11162386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).