[(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate

C30H34O8S — CID 11410297

IUPAC[(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1CC=O
InChIInChI=1S/C30H34O8S/c1-39(32,33)38-29-26(17-18-31)37-27(22-34-19-23-11-5-2-6-12-23)28(35-20-24-13-7-3-8-14-24)30(29)36-21-25-15-9-4-10-16-25/h2-16,18,26-30H,17,19-22H2,1H3/t26-,27+,28+,29-,30-/m0/s1
InChIKeyCIVUPZHTCKUIIA-CDTAUBPISA-N
MW554.66 g/mol
LogP4.08
Rot. Bonds14

About [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate

[(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate (PubChem CID 11410297) has the molecular formula C30H34O8S and a molecular weight of 554.66 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
PubChem CID11410297
Molecular FormulaC30H34O8S
Molecular Weight554.66 g/mol
Exact Mass554.20
IUPAC Name[(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1CC=O
InChIInChI=1S/C30H34O8S/c1-39(32,33)38-29-26(17-18-31)37-27(22-34-19-23-11-5-2-6-12-23)28(35-20-24-13-7-3-8-14-24)30(29)36-21-25-15-9-4-10-16-25/h2-16,18,26-30H,17,19-22H2,1H3/t26-,27+,28+,29-,30-/m0/s1
InChIKeyCIVUPZHTCKUIIA-CDTAUBPISA-N
XLogP4.08
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11103625
methyl 2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 13845551
[(2R,3R,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
CID 46180499
[(2R,3R,4R)-5-oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 102490213
(2R,3S,4S)-1,3,4-Tris(benzyloxy)-5-oxopentan-2-yl methanesulfonate
CID 118108872
[5-Oxo-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 118108874
(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 134831749
benzyl 2-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroacetate
CID 89671748
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
2,2-difluoro-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 139438421

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
The IUPAC name of [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate (CID 11410297) is [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1CC=O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
The InChIKey is CIVUPZHTCKUIIA-CDTAUBPISA-N. The full InChI is InChI=1S/C30H34O8S/c1-39(32,33)38-29-26(17-18-31)37-27(22-34-19-23-11-5-2-6-12-23)28(35-20-24-13-7-3-8-14-24)30(29)36-21-25-15-9-4-10-16-25/h2-16,18,26-30H,17,19-22H2,1H3/t26-,27+,28+,29-,30-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
[(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate has a molecular weight of 554.66 g/mol, XLogP of 4.08, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-2-(2-oxoethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate is sourced from PubChem (CID 11410297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).