(2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C42H44O7S — CID 135018106

IUPAC(2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESO=S(=O)(CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C42H44O7S/c43-50(44,37-24-14-5-15-25-37)27-26-38-40(46-29-34-18-8-2-9-19-34)42(48-31-36-22-12-4-13-23-36)41(47-30-35-20-10-3-11-21-35)39(49-38)32-45-28-33-16-6-1-7-17-33/h1-25,38-42H,26-32H2/t38-,39-,40+,41-,42-/m1/s1
InChIKeySLAKLWAZDXFNNG-QBLDGPCBSA-N
MW692.87 g/mol
LogP7.59
Rot. Bonds17

About (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 135018106) has the molecular formula C42H44O7S and a molecular weight of 692.87 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID135018106
Molecular FormulaC42H44O7S
Molecular Weight692.87 g/mol
Exact Mass692.28
IUPAC Name(2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESO=S(=O)(CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1
InChIInChI=1S/C42H44O7S/c43-50(44,37-24-14-5-15-25-37)27-26-38-40(46-29-34-18-8-2-9-19-34)42(48-31-36-22-12-4-13-23-36)41(47-30-35-20-10-3-11-21-35)39(49-38)32-45-28-33-16-6-1-7-17-33/h1-25,38-42H,26-32H2/t38-,39-,40+,41-,42-/m1/s1
InChIKeySLAKLWAZDXFNNG-QBLDGPCBSA-N
XLogP7.59
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
(2R,3S,4R,4aS,10bS)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499848
(2R,3S,4R,4aS,10bR)-9-tert-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499855
(2S,3R,4R,5S,6R)-3,4,5-tris(benzyloxy)-2-methyl-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11071610
(2R,3S,4R,4aS,10bS)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499846
(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)-9-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499853
(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
(2R,3S,4R,4aS,10bS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715644

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 135018106) is (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is O=S(=O)(CC[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is SLAKLWAZDXFNNG-QBLDGPCBSA-N. The full InChI is InChI=1S/C42H44O7S/c43-50(44,37-24-14-5-15-25-37)27-26-38-40(46-29-34-18-8-2-9-19-34)42(48-31-36-22-12-4-13-23-36)41(47-30-35-20-10-3-11-21-35)39(49-38)32-45-28-33-16-6-1-7-17-33/h1-25,38-42H,26-32H2/t38-,39-,40+,41-,42-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 692.87 g/mol, XLogP of 7.59, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-2-[2-(benzenesulfonyl)ethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 135018106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).