(3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol

C23H32O5SSi — CID 91226889

IUPAC(3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H32O5SSi/c1-23(2,3)30(16-11-7-5-8-12-16,17-13-9-6-10-14-17)27-15-18-19(24)20(25)21(26)22(28-18)29-4/h5-14,18-22,24-26H,15H2,1-4H3/t18?,19-,20-,21-,22?/m0/s1
InChIKeyJQHCYMAUIDUDPP-GNOAVMNFSA-N
MW448.66 g/mol
LogP1.73
Rot. Bonds6

About (3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol

(3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 91226889) has the molecular formula C23H32O5SSi and a molecular weight of 448.66 g/mol. Its IUPAC name is (3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID91226889
Molecular FormulaC23H32O5SSi
Molecular Weight448.66 g/mol
Exact Mass448.17
IUPAC Name(3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H32O5SSi/c1-23(2,3)30(16-11-7-5-8-12-16,17-13-9-6-10-14-17)27-15-18-19(24)20(25)21(26)22(28-18)29-4/h5-14,18-22,24-26H,15H2,1-4H3/t18?,19-,20-,21-,22?/m0/s1
InChIKeyJQHCYMAUIDUDPP-GNOAVMNFSA-N
XLogP1.73
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 51.73
H-Bond Donors ≤ 53
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,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol (CID 91226889) is (3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol is CSC1OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is JQHCYMAUIDUDPP-GNOAVMNFSA-N. The full InChI is InChI=1S/C23H32O5SSi/c1-23(2,3)30(16-11-7-5-8-12-16,17-13-9-6-10-14-17)27-15-18-19(24)20(25)21(26)22(28-18)29-4/h5-14,18-22,24-26H,15H2,1-4H3/t18?,19-,20-,21-,22?/m0/s1.
What are the key properties of (3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol?
(3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 448.66 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 91226889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).