(2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol

C45H42O5S — CID 87877938

IUPAC(2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol
SMILESS[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](Oc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H42O5S/c51-44-43(47-32-35-21-9-2-10-22-35)42(46-31-34-19-7-1-8-20-34)41(49-39-29-17-6-18-30-39)40(50-44)33-48-45(36-23-11-3-12-24-36,37-25-13-4-14-26-37)38-27-15-5-16-28-38/h1-30,40-44,51H,31-33H2/t40-,41-,42+,43-,44+/m1/s1
InChIKeyARUGPMYLQNEYCB-IYFSMEFCSA-N
MW694.89 g/mol
LogP9.27
Rot. Bonds14

About (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol

(2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol (PubChem CID 87877938) has the molecular formula C45H42O5S and a molecular weight of 694.89 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol
PubChem CID87877938
Molecular FormulaC45H42O5S
Molecular Weight694.89 g/mol
Exact Mass694.28
IUPAC Name(2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol
SMILESS[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](Oc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H42O5S/c51-44-43(47-32-35-21-9-2-10-22-35)42(46-31-34-19-7-1-8-20-34)41(49-39-29-17-6-18-30-39)40(50-44)33-48-45(36-23-11-3-12-24-36,37-25-13-4-14-26-37)38-27-15-5-16-28-38/h1-30,40-44,51H,31-33H2/t40-,41-,42+,43-,44+/m1/s1
InChIKeyARUGPMYLQNEYCB-IYFSMEFCSA-N
XLogP9.27
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-6-(phenoxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-thiol
CID 87877807
3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 76503472
2,3,4-tris(phenylmethoxy)-5-(trityloxymethyl)oxolane
CID 14779420
(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
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
(3R,4S,5R,6R)-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(trityloxymethyl)oxan-2-ol
CID 10897967
(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 71530577
(2S,3S,4R,5R,6R)-4-phenylmethoxy-3,5-bis(prop-2-enoxy)-2-prop-2-enyl-6-(trityloxymethyl)oxane
CID 11072183
(2S,3R,4S,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxy-6-(trityloxymethyl)oxane
CID 15947732
8-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-yl]oxyoctan-1-ol
CID 71814240
(2S,4S,5S)-2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxane
CID 153310906

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol?
The IUPAC name of (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol (CID 87877938) is (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol?
The canonical SMILES for (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol is S[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](Oc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol?
The InChIKey is ARUGPMYLQNEYCB-IYFSMEFCSA-N. The full InChI is InChI=1S/C45H42O5S/c51-44-43(47-32-35-21-9-2-10-22-35)42(46-31-34-19-7-1-8-20-34)41(49-39-29-17-6-18-30-39)40(50-44)33-48-45(36-23-11-3-12-24-36,37-25-13-4-14-26-37)38-27-15-5-16-28-38/h1-30,40-44,51H,31-33H2/t40-,41-,42+,43-,44+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol?
(2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol has a molecular weight of 694.89 g/mol, XLogP of 9.27, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol is sourced from PubChem (CID 87877938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).