(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol

C35H48O5SSi — CID 138982694

IUPAC(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
SMILESCC(C)[Si](OCC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C35H48O5SSi/c1-25(2)42(26(3)4,27(5)6)39-24-31-32(36)33(37-22-28-16-10-7-11-17-28)34(38-23-29-18-12-8-13-19-29)35(40-31)41-30-20-14-9-15-21-30/h7-21,25-27,31-36H,22-24H2,1-6H3/t31?,32-,33?,34?,35+/m1/s1
InChIKeyGDAKPGXKXICIPT-TWNSUFICSA-N
MW608.92 g/mol
LogP8.23
Rot. Bonds14

About (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol

(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol (PubChem CID 138982694) has the molecular formula C35H48O5SSi and a molecular weight of 608.92 g/mol. Its IUPAC name is (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol.

Molecular Properties

Compound Name(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
PubChem CID138982694
Molecular FormulaC35H48O5SSi
Molecular Weight608.92 g/mol
Exact Mass608.30
IUPAC Name(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
SMILESCC(C)[Si](OCC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C35H48O5SSi/c1-25(2)42(26(3)4,27(5)6)39-24-31-32(36)33(37-22-28-16-10-7-11-17-28)34(38-23-29-18-12-8-13-19-29)35(40-31)41-30-20-14-9-15-21-30/h7-21,25-27,31-36H,22-24H2,1-6H3/t31?,32-,33?,34?,35+/m1/s1
InChIKeyGDAKPGXKXICIPT-TWNSUFICSA-N
XLogP8.23
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.92
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol?
The IUPAC name of (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol (CID 138982694) is (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol.
What is the SMILES notation for (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol?
The canonical SMILES for (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol is CC(C)[Si](OCC1O[C@@H](Sc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)[C@@H]1O)(C(C)C)C(C)C.
What is the InChIKey of (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol?
The InChIKey is GDAKPGXKXICIPT-TWNSUFICSA-N. The full InChI is InChI=1S/C35H48O5SSi/c1-25(2)42(26(3)4,27(5)6)39-24-31-32(36)33(37-22-28-16-10-7-11-17-28)34(38-23-29-18-12-8-13-19-29)35(40-31)41-30-20-14-9-15-21-30/h7-21,25-27,31-36H,22-24H2,1-6H3/t31?,32-,33?,34?,35+/m1/s1.
What are the key properties of (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol?
(3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol has a molecular weight of 608.92 g/mol, XLogP of 8.23, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-4,5-bis(phenylmethoxy)-6-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol is sourced from PubChem (CID 138982694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).