(2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol

C33H34O5S — CID 87877807

IUPAC(2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol
SMILESS[C@@H]1O[C@H](COc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H34O5S/c39-33-32(37-23-27-17-9-3-10-18-27)31(36-22-26-15-7-2-8-16-26)30(35-21-25-13-5-1-6-14-25)29(38-33)24-34-28-19-11-4-12-20-28/h1-20,29-33,39H,21-24H2/t29-,30+,31+,32-,33+/m1/s1
InChIKeyDMHWXROYJJUOQJ-CYEGLCQHSA-N
MW542.70 g/mol
LogP6.48
Rot. Bonds12

About (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol

(2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol (PubChem CID 87877807) has the molecular formula C33H34O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol
PubChem CID87877807
Molecular FormulaC33H34O5S
Molecular Weight542.70 g/mol
Exact Mass542.21
IUPAC Name(2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol
SMILESS[C@@H]1O[C@H](COc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C33H34O5S/c39-33-32(37-23-27-17-9-3-10-18-27)31(36-22-26-15-7-2-8-16-26)30(35-21-25-13-5-1-6-14-25)29(38-33)24-34-28-19-11-4-12-20-28/h1-20,29-33,39H,21-24H2/t29-,30+,31+,32-,33+/m1/s1
InChIKeyDMHWXROYJJUOQJ-CYEGLCQHSA-N
XLogP6.48
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549
(2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol
CID 87877938
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-amine
CID 24795389
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol (CID 87877807) is (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol is S[C@@H]1O[C@H](COc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol?
The InChIKey is DMHWXROYJJUOQJ-CYEGLCQHSA-N. The full InChI is InChI=1S/C33H34O5S/c39-33-32(37-23-27-17-9-3-10-18-27)31(36-22-26-15-7-2-8-16-26)30(35-21-25-13-5-1-6-14-25)29(38-33)24-34-28-19-11-4-12-20-28/h1-20,29-33,39H,21-24H2/t29-,30+,31+,32-,33+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol?
(2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol has a molecular weight of 542.70 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol is sourced from PubChem (CID 87877807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).