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

C14H18O5S — CID 70821566

IUPACmethyl (3S,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-ORXNNJNQSA-N
MW298.36 g/mol
LogP1.03
Rot. Bonds3

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

methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 70821566) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
PubChem CID70821566
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Namemethyl (3S,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-ORXNNJNQSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate (CID 70821566) is methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (3S,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 (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is RXSGSAQFWDYOLN-ORXNNJNQSA-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 (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate?
methyl (3S,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 (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 70821566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).