methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

C31H34O7S — CID 57536994

IUPACmethyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCC(=O)SC[C@H]1C([C@H]([C@H](C(O1)C(=O)OC)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChIInChI=1S/C31H34O7S/c1-22(32)39-21-26-27(35-18-23-12-6-3-7-13-23)28(36-19-24-14-8-4-9-15-24)29(30(38-26)31(33)34-2)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3/t26-,27?,28+,29+,30?/m0/s1
InChIKeyORFTWIIOBLORHF-VLRXRCSNSA-N
MW550.70 g/mol
LogP4.50
Rot. Bonds14

About methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (PubChem CID 57536994) has the molecular formula C31H34O7S and a molecular weight of 550.70 g/mol. Its IUPAC name is methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
PubChem CID57536994
Molecular FormulaC31H34O7S
Molecular Weight550.70 g/mol
Exact Mass550.20
IUPAC Namemethyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
SMILESCC(=O)SC[C@H]1C([C@H]([C@H](C(O1)C(=O)OC)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChIInChI=1S/C31H34O7S/c1-22(32)39-21-26-27(35-18-23-12-6-3-7-13-23)28(36-19-24-14-8-4-9-15-24)29(30(38-26)31(33)34-2)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3/t26-,27?,28+,29+,30?/m0/s1
InChIKeyORFTWIIOBLORHF-VLRXRCSNSA-N
XLogP4.50
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity730

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
(3R,4S,5R,6R)-3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)oxan-2-one
CID 10907626
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
ethyl 2,2-difluoro-2-[(2R,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089164
ethyl 2,2-difluoro-2-[(4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 134833305
ethyl (4S,5S,6S)-3,3-difluoro-2-oxo-4,5,6,7-tetrakis(phenylmethoxy)heptanoate
CID 134872714
bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury
CID 134880847
ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135003927
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
3,4,5-Tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-one
CID 4585508
(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyltetrahydro-2H-pyran-2-one
CID 10432954
(4R,5S,6R)-4,5-Bis(benzyloxy)-6-(benzyloxymethyl)tetrahydro-2H-pyran-2-one
CID 11048306

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate (CID 57536994) is methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is CC(=O)SC[C@H]1C([C@H]([C@H](C(O1)C(=O)OC)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4.
What is the InChIKey of methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is ORFTWIIOBLORHF-VLRXRCSNSA-N. The full InChI is InChI=1S/C31H34O7S/c1-22(32)39-21-26-27(35-18-23-12-6-3-7-13-23)28(36-19-24-14-8-4-9-15-24)29(30(38-26)31(33)34-2)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3/t26-,27?,28+,29+,30?/m0/s1.
What are the key properties of methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate?
methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 4.50, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6R)-6-(acetylsulfanylmethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 57536994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).