methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate

C29H32O5S — CID 58676485

IUPACmethyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
SMILESCOC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C29H32O5S/c1-21-25(18-26(30)31-2)34-29(35-24-16-10-5-11-17-24)28(33-20-23-14-8-4-9-15-23)27(21)32-19-22-12-6-3-7-13-22/h3-17,21,25,27-29H,18-20H2,1-2H3/t21-,25?,27-,28?,29-/m0/s1
InChIKeyPDJCJDOOAMDDNX-NUBCZUJPSA-N
MW492.64 g/mol
LogP5.87
Rot. Bonds10

About methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate

methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate (PubChem CID 58676485) has the molecular formula C29H32O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
PubChem CID58676485
Molecular FormulaC29H32O5S
Molecular Weight492.64 g/mol
Exact Mass492.20
IUPAC Namemethyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
SMILESCOC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C29H32O5S/c1-21-25(18-26(30)31-2)34-29(35-24-16-10-5-11-17-24)28(33-20-23-14-8-4-9-15-23)27(21)32-19-22-12-6-3-7-13-22/h3-17,21,25,27-29H,18-20H2,1-2H3/t21-,25?,27-,28?,29-/m0/s1
InChIKeyPDJCJDOOAMDDNX-NUBCZUJPSA-N
XLogP5.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one
CID 16725261
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 12160140
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[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
Ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
CID 123353056
ethyl 2-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
CID 134292412
methyl (2S,3S,4S,5R,6S)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 9984246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate (CID 58676485) is methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate is COC(=O)CC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.
What is the InChIKey of methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
The InChIKey is PDJCJDOOAMDDNX-NUBCZUJPSA-N. The full InChI is InChI=1S/C29H32O5S/c1-21-25(18-26(30)31-2)34-29(35-24-16-10-5-11-17-24)28(33-20-23-14-8-4-9-15-23)27(21)32-19-22-12-6-3-7-13-22/h3-17,21,25,27-29H,18-20H2,1-2H3/t21-,25?,27-,28?,29-/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate?
methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate has a molecular weight of 492.64 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate is sourced from PubChem (CID 58676485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).