(8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane

C34H44O5SSi — CID 135026265

IUPAC(8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2O[C@H](Sc3ccccc3)C(OCc3ccccc3)C(O1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C34H44O5SSi/c1-33(2,3)41(34(4,5)6)37-24-28-29(35-22-25-16-10-7-11-17-25)30(39-41)31(36-23-26-18-12-8-13-19-26)32(38-28)40-27-20-14-9-15-21-27/h7-21,28-32H,22-24H2,1-6H3/t28?,29-,30?,31?,32-/m1/s1
InChIKeyMOBRONMOIQKXSA-LCPVMXSNSA-N
MW592.87 g/mol
LogP8.13
Rot. Bonds8

About (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane

(8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane (PubChem CID 135026265) has the molecular formula C34H44O5SSi and a molecular weight of 592.87 g/mol. Its IUPAC name is (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane.

Molecular Properties

Compound Name(8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane
PubChem CID135026265
Molecular FormulaC34H44O5SSi
Molecular Weight592.87 g/mol
Exact Mass592.27
IUPAC Name(8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2O[C@H](Sc3ccccc3)C(OCc3ccccc3)C(O1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C34H44O5SSi/c1-33(2,3)41(34(4,5)6)37-24-28-29(35-22-25-16-10-7-11-17-25)30(39-41)31(36-23-26-18-12-8-13-19-26)32(38-28)40-27-20-14-9-15-21-27/h7-21,28-32H,22-24H2,1-6H3/t28?,29-,30?,31?,32-/m1/s1
InChIKeyMOBRONMOIQKXSA-LCPVMXSNSA-N
XLogP8.13
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.87
LogP ≤ 58.13
H-Bond Donors ≤ 50
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 (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane?
The IUPAC name of (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane (CID 135026265) is (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane.
What is the SMILES notation for (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane?
The canonical SMILES for (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane is CC(C)(C)[Si]1(C(C)(C)C)OCC2O[C@H](Sc3ccccc3)C(OCc3ccccc3)C(O1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane?
The InChIKey is MOBRONMOIQKXSA-LCPVMXSNSA-N. The full InChI is InChI=1S/C34H44O5SSi/c1-33(2,3)41(34(4,5)6)37-24-28-29(35-22-25-16-10-7-11-17-25)30(39-41)31(36-23-26-18-12-8-13-19-26)32(38-28)40-27-20-14-9-15-21-27/h7-21,28-32H,22-24H2,1-6H3/t28?,29-,30?,31?,32-/m1/s1.
What are the key properties of (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane?
(8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane has a molecular weight of 592.87 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,10R)-3,3-ditert-butyl-9,10-bis(phenylmethoxy)-8-phenylsulfanyl-2,4,7-trioxa-3-silabicyclo[4.3.1]decane is sourced from PubChem (CID 135026265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).