tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane

C37H48O4Si — CID 10841062

IUPACtert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane
SMILESC=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1CC[C@H](OCc2ccccc2)[C@]2(CCCCO2)O1
InChIInChI=1S/C37H48O4Si/c1-30(24-27-40-42(36(2,3)4,33-18-10-6-11-19-33)34-20-12-7-13-21-34)28-32-22-23-35(37(41-32)25-14-15-26-39-37)38-29-31-16-8-5-9-17-31/h5-13,16-21,32,35H,1,14-15,22-29H2,2-4H3/t32-,35+,37+/m1/s1
InChIKeyCZCBPANUTATJAV-JRTMJWCBSA-N
MW584.87 g/mol
LogP7.56
Rot. Bonds11

About tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane

tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane (PubChem CID 10841062) has the molecular formula C37H48O4Si and a molecular weight of 584.87 g/mol. Its IUPAC name is tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane.

Molecular Properties

Compound Nametert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane
PubChem CID10841062
Molecular FormulaC37H48O4Si
Molecular Weight584.87 g/mol
Exact Mass584.33
IUPAC Nametert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane
SMILESC=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1CC[C@H](OCc2ccccc2)[C@]2(CCCCO2)O1
InChIInChI=1S/C37H48O4Si/c1-30(24-27-40-42(36(2,3)4,33-18-10-6-11-19-33)34-20-12-7-13-21-34)28-32-22-23-35(37(41-32)25-14-15-26-39-37)38-29-31-16-8-5-9-17-31/h5-13,16-21,32,35H,1,14-15,22-29H2,2-4H3/t32-,35+,37+/m1/s1
InChIKeyCZCBPANUTATJAV-JRTMJWCBSA-N
XLogP7.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane?
The IUPAC name of tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane (CID 10841062) is tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane.
What is the SMILES notation for tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane?
The canonical SMILES for tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane is C=C(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1CC[C@H](OCc2ccccc2)[C@]2(CCCCO2)O1.
What is the InChIKey of tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane?
The InChIKey is CZCBPANUTATJAV-JRTMJWCBSA-N. The full InChI is InChI=1S/C37H48O4Si/c1-30(24-27-40-42(36(2,3)4,33-18-10-6-11-19-33)34-20-12-7-13-21-34)28-32-22-23-35(37(41-32)25-14-15-26-39-37)38-29-31-16-8-5-9-17-31/h5-13,16-21,32,35H,1,14-15,22-29H2,2-4H3/t32-,35+,37+/m1/s1.
What are the key properties of tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane?
tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane has a molecular weight of 584.87 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-[3-[[(2R,5S,6S)-5-phenylmethoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methyl]but-3-enoxy]silane is sourced from PubChem (CID 10841062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).