tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane

C33H42O2Si — CID 101008857

IUPACtribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane
SMILESCC(C)O[C@H]1[C@@H]2C[C@@H]2[C@@H]([Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)[C@H]1OC(C)C
InChIInChI=1S/C33H42O2Si/c1-24(2)34-31-29-20-30(29)33(32(31)35-25(3)4)36(21-26-14-8-5-9-15-26,22-27-16-10-6-11-17-27)23-28-18-12-7-13-19-28/h5-19,24-25,29-33H,20-23H2,1-4H3/t29-,30+,31+,32+,33-/m1/s1
InChIKeyZKCKTSNVIRMAJF-ISBPOBPSSA-N
MW498.78 g/mol
LogP7.39
Rot. Bonds11

About tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane

tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane (PubChem CID 101008857) has the molecular formula C33H42O2Si and a molecular weight of 498.78 g/mol. Its IUPAC name is tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane.

Molecular Properties

Compound Nametribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane
PubChem CID101008857
Molecular FormulaC33H42O2Si
Molecular Weight498.78 g/mol
Exact Mass498.30
IUPAC Nametribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane
SMILESCC(C)O[C@H]1[C@@H]2C[C@@H]2[C@@H]([Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)[C@H]1OC(C)C
InChIInChI=1S/C33H42O2Si/c1-24(2)34-31-29-20-30(29)33(32(31)35-25(3)4)36(21-26-14-8-5-9-15-26,22-27-16-10-6-11-17-27)23-28-18-12-7-13-19-28/h5-19,24-25,29-33H,20-23H2,1-4H3/t29-,30+,31+,32+,33-/m1/s1
InChIKeyZKCKTSNVIRMAJF-ISBPOBPSSA-N
XLogP7.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 101023558
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CID 10707555
magnesium;benzyl-methanidyl-dimethylsilane;chloride
CID 15733668
(2R,3aS)-8-benzyl-2-propan-2-yloxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-8-ium bromide
CID 71299513
(1R)-N-benzyl-1-[(3R,5S)-3,5-dimethylcyclohexyl]ethanamine
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tribenzyl(tribenzylsilyl)silane
CID 4650468
benzyl(triethoxy)silane;propan-2-ol
CID 172724025
N-[benzyl-(dimethylamino)-methylsilyl]-N-methylmethanamine
CID 5246647

Frequently Asked Questions

What is the IUPAC name of tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane?
The IUPAC name of tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane (CID 101008857) is tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane.
What is the SMILES notation for tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane?
The canonical SMILES for tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane is CC(C)O[C@H]1[C@@H]2C[C@@H]2[C@@H]([Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)[C@H]1OC(C)C.
What is the InChIKey of tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane?
The InChIKey is ZKCKTSNVIRMAJF-ISBPOBPSSA-N. The full InChI is InChI=1S/C33H42O2Si/c1-24(2)34-31-29-20-30(29)33(32(31)35-25(3)4)36(21-26-14-8-5-9-15-26,22-27-16-10-6-11-17-27)23-28-18-12-7-13-19-28/h5-19,24-25,29-33H,20-23H2,1-4H3/t29-,30+,31+,32+,33-/m1/s1.
What are the key properties of tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane?
tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane has a molecular weight of 498.78 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl-[(1S,2R,3S,4S,5R)-3,4-di(propan-2-yloxy)-2-bicyclo[3.1.0]hexanyl]silane is sourced from PubChem (CID 101008857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).