ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate

C39H46O8S2 — CID 12009919

IUPACethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate
SMILESCCOS(=O)(=O)C[C@]1(SCC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H46O8S2/c1-3-46-49(40,41)30-39(48-4-2)38(45-28-34-23-15-8-16-24-34)37(44-27-33-21-13-7-14-22-33)36(43-26-32-19-11-6-12-20-32)35(47-39)29-42-25-31-17-9-5-10-18-31/h5-24,35-38H,3-4,25-30H2,1-2H3/t35-,36-,37+,38-,39-/m1/s1
InChIKeyJWKRTVBDLFNALX-GFRPZHATSA-N
MW706.92 g/mol
LogP7.17
Rot. Bonds19

About ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate

ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate (PubChem CID 12009919) has the molecular formula C39H46O8S2 and a molecular weight of 706.92 g/mol. Its IUPAC name is ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate.

Molecular Properties

Compound Nameethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate
PubChem CID12009919
Molecular FormulaC39H46O8S2
Molecular Weight706.92 g/mol
Exact Mass706.26
IUPAC Nameethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate
SMILESCCOS(=O)(=O)C[C@]1(SCC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H46O8S2/c1-3-46-49(40,41)30-39(48-4-2)38(45-28-34-23-15-8-16-24-34)37(44-27-33-21-13-7-14-22-33)36(43-26-32-19-11-6-12-20-32)35(47-39)29-42-25-31-17-9-5-10-18-31/h5-24,35-38H,3-4,25-30H2,1-2H3/t35-,36-,37+,38-,39-/m1/s1
InChIKeyJWKRTVBDLFNALX-GFRPZHATSA-N
XLogP7.17
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,6-Bis(phenylmethoxy)-2,7-bisbenzyl-4,5-dihydroxythiepane-1,1-dione
CID 464189
beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
(2R,3S,4R,4aS,10bS)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499847
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499850
(2R,3S,4R,4aS,10bR)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499851
(2R,3S,4R,4aS,10bR)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499854
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
(2S,3R,4R,5S,6R)-3,4,5-Tris(benzyloxy)-2-methyl-6-(methylthio)tetrahydro-2H-pyran
CID 11081093
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159

Frequently Asked Questions

What is the IUPAC name of ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate?
The IUPAC name of ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate (CID 12009919) is ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate.
What is the SMILES notation for ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate?
The canonical SMILES for ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate is CCOS(=O)(=O)C[C@]1(SCC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate?
The InChIKey is JWKRTVBDLFNALX-GFRPZHATSA-N. The full InChI is InChI=1S/C39H46O8S2/c1-3-46-49(40,41)30-39(48-4-2)38(45-28-34-23-15-8-16-24-34)37(44-27-33-21-13-7-14-22-33)36(43-26-32-19-11-6-12-20-32)35(47-39)29-42-25-31-17-9-5-10-18-31/h5-24,35-38H,3-4,25-30H2,1-2H3/t35-,36-,37+,38-,39-/m1/s1.
What are the key properties of ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate?
ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate has a molecular weight of 706.92 g/mol, XLogP of 7.17, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(2S,3R,4S,5R,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanesulfonate is sourced from PubChem (CID 12009919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).