methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate

C14H18O5S — CID 59621090

IUPACmethyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1OC(Sc2ccccc2)C(O)[C@@H](C)[C@H]1O
InChIInChI=1S/C14H18O5S/c1-8-10(15)12(13(17)18-2)19-14(11(8)16)20-9-6-4-3-5-7-9/h3-8,10-12,14-16H,1-2H3/t8-,10+,11?,12?,14?/m0/s1
InChIKeyRXSGSAQFWDYOLN-ZCINTCFOSA-N
MW298.36 g/mol
LogP1.03
Rot. Bonds3

About methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate

methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 59621090) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
PubChem CID59621090
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1OC(Sc2ccccc2)C(O)[C@@H](C)[C@H]1O
InChIInChI=1S/C14H18O5S/c1-8-10(15)12(13(17)18-2)19-14(11(8)16)20-9-6-4-3-5-7-9/h3-8,10-12,14-16H,1-2H3/t8-,10+,11?,12?,14?/m0/s1
InChIKeyRXSGSAQFWDYOLN-ZCINTCFOSA-N
XLogP1.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 22957096
beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
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Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
ethyl (2R,3S,4S)-2-hydroxy-4-methyl-3-phenylsulfanylcarbonylhexanoate
CID 44185163
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
CID 54493418
ethyl (2S,3R)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 10859870
methyl (5aR,6S,8S,9R,9aR)-9-hydroxy-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134877425
ethyl (2S,3S)-2-hydroxy-5-methyl-3-phenylsulfanylcarbonylhexanoate
CID 134918361
dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
Methyl 3,4,5-triacetyloxy-6-(benzenesulfinyl)oxane-2-carboxylate
CID 3596585
(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 10982212
(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
CID 11670003

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate (CID 59621090) is methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate is COC(=O)C1OC(Sc2ccccc2)C(O)[C@@H](C)[C@H]1O.
What is the InChIKey of methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is RXSGSAQFWDYOLN-ZCINTCFOSA-N. The full InChI is InChI=1S/C14H18O5S/c1-8-10(15)12(13(17)18-2)19-14(11(8)16)20-9-6-4-3-5-7-9/h3-8,10-12,14-16H,1-2H3/t8-,10+,11?,12?,14?/m0/s1.
What are the key properties of methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate?
methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 59621090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).