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

C28H30O5S — CID 58676533

IUPACmethyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C28H30O5S/c1-20-24(31-18-21-12-6-3-7-13-21)26(32-19-22-14-8-4-9-15-22)28(33-25(20)27(29)30-2)34-23-16-10-5-11-17-23/h3-17,20,24-26,28H,18-19H2,1-2H3/t20-,24+,25?,26?,28+/m1/s1
InChIKeyIFODHAOIVJPFGM-SCCVNGFKSA-N
MW478.61 g/mol
LogP5.48
Rot. Bonds9

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

methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 58676533) has the molecular formula C28H30O5S and a molecular weight of 478.61 g/mol. Its IUPAC name is methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
PubChem CID58676533
Molecular FormulaC28H30O5S
Molecular Weight478.61 g/mol
Exact Mass478.18
IUPAC Namemethyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C28H30O5S/c1-20-24(31-18-21-12-6-3-7-13-21)26(32-19-22-14-8-4-9-15-22)28(33-25(20)27(29)30-2)34-23-16-10-5-11-17-23/h3-17,20,24-26,28H,18-19H2,1-2H3/t20-,24+,25?,26?,28+/m1/s1
InChIKeyIFODHAOIVJPFGM-SCCVNGFKSA-N
XLogP5.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one
CID 16725261
methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
[5-Acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 53668643
[2-Ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 58859595
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
methyl (2S,4R,5R,6S)-6-[(1S)-2-fluoro-1-phenylmethoxyethyl]-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 70434408
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate
CID 11169676
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 11239018

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate (CID 58676533) is methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate is COC(=O)C1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.
What is the InChIKey of methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is IFODHAOIVJPFGM-SCCVNGFKSA-N. The full InChI is InChI=1S/C28H30O5S/c1-20-24(31-18-21-12-6-3-7-13-21)26(32-19-22-14-8-4-9-15-22)28(33-25(20)27(29)30-2)34-23-16-10-5-11-17-23/h3-17,20,24-26,28H,18-19H2,1-2H3/t20-,24+,25?,26?,28+/m1/s1.
What are the key properties of methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate?
methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 478.61 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 58676533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).