(2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

C29H34O5S — CID 10929124

IUPAC(2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H34O5S/c1-2-35-29-26(30)28(33-20-24-16-10-5-11-17-24)27(32-19-23-14-8-4-9-15-23)25(34-29)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyNTZPSRLDRFUPBG-JPHCZMGXSA-N
MW494.65 g/mol
LogP5.21
Rot. Bonds12

About (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

(2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 10929124) has the molecular formula C29H34O5S and a molecular weight of 494.65 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
PubChem CID10929124
Molecular FormulaC29H34O5S
Molecular Weight494.65 g/mol
Exact Mass494.21
IUPAC Name(2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H34O5S/c1-2-35-29-26(30)28(33-20-24-16-10-5-11-17-24)27(32-19-23-14-8-4-9-15-23)25(34-29)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29+/m1/s1
InChIKeyNTZPSRLDRFUPBG-JPHCZMGXSA-N
XLogP5.21
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol with MolForge

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Related Compounds

(2R,3S,4S,5R)-1,2,5,6-tetrakis(benzyloxy)hexane-3,4-diol
CID 3011252
3,6-Bis(phenylmethoxy)-2,7-bisbenzyl-4,5-dihydroxythiepane-1,1-dione
CID 464189
Methyl 2,3,4-tri-O-benzyl-alpha-D-glucopyranoside
CID 11190476
(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol
CID 3011253
(2R,3S,4S,5R)-1,6-dibenzyloxy-2,5-bis(p-tolylmethoxy)hexane-3,4-diol
CID 3011265
(2R,3S,4S,5R)-2,5-dibenzyloxy-1,6-bis(p-tolylmethoxy)hexane-3,4-diol
CID 3011280
beta-D-Glucopyranoside, phenyl 2,3,4,6-tetrakis-O-(phenylmethyl)-1-thio-
CID 11104158
(2S,3R,4R,5S)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
CID 3011288
(2R,3R,4S,5S)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
CID 3011289
(2R,3R,4S,5R)-1,2,5,6-tetrabenzyloxyhexane-3,4-diol
CID 3011291
(2R,3S,5S)-1,2,5,6-tetrabenzyloxyhexan-3-ol
CID 3011294
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(p-tolylthio)phenyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 9928933

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (CID 10929124) is (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is CCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is NTZPSRLDRFUPBG-JPHCZMGXSA-N. The full InChI is InChI=1S/C29H34O5S/c1-2-35-29-26(30)28(33-20-24-16-10-5-11-17-24)27(32-19-23-14-8-4-9-15-23)25(34-29)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
(2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 494.65 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 10929124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).