(2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol

C21H36O5SSi — CID 90105839

IUPAC(2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol
SMILESCC(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C21H36O5SSi/c1-13(2)28(14(3)4,15(5)6)25-12-17-18(22)19(23)20(24)21(26-17)27-16-10-8-7-9-11-16/h7-11,13-15,17-24H,12H2,1-6H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyMTDVMRODZDBXPI-XKRYSZRTSA-N
MW428.67 g/mol
LogP3.78
Rot. Bonds8

About (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol

(2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol (PubChem CID 90105839) has the molecular formula C21H36O5SSi and a molecular weight of 428.67 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol
PubChem CID90105839
Molecular FormulaC21H36O5SSi
Molecular Weight428.67 g/mol
Exact Mass428.21
IUPAC Name(2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol
SMILESCC(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C21H36O5SSi/c1-13(2)28(14(3)4,15(5)6)25-12-17-18(22)19(23)20(24)21(26-17)27-16-10-8-7-9-11-16/h7-11,13-15,17-24H,12H2,1-6H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyMTDVMRODZDBXPI-XKRYSZRTSA-N
XLogP3.78
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 53.78
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 (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol (CID 90105839) is (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol is CC(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O)(C(C)C)C(C)C.
What is the InChIKey of (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol?
The InChIKey is MTDVMRODZDBXPI-XKRYSZRTSA-N. The full InChI is InChI=1S/C21H36O5SSi/c1-13(2)28(14(3)4,15(5)6)25-12-17-18(22)19(23)20(24)21(26-17)27-16-10-8-7-9-11-16/h7-11,13-15,17-24H,12H2,1-6H3/t17-,18-,19-,20+,21+/m1/s1.
What are the key properties of (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol?
(2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol has a molecular weight of 428.67 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-2-phenylsulfanyl-6-[tri(propan-2-yl)silyloxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 90105839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).