tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane

C37H48O3Si — CID 56833323

IUPACtert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane
SMILESC[C@H]1CC[C@]2(CCC[C@@H](/C=C/c3ccccc3)O2)O[C@@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H48O3Si/c1-30-26-28-37(27-14-18-32(39-37)25-24-31-16-8-5-9-17-31)40-35(30)23-15-29-38-41(36(2,3)4,33-19-10-6-11-20-33)34-21-12-7-13-22-34/h5-13,16-17,19-22,24-25,30,32,35H,14-15,18,23,26-29H2,1-4H3/b25-24+/t30-,32-,35+,37-/m0/s1
InChIKeyOYLCZNNKHGMZBE-UQJJIQERSA-N
MW568.87 g/mol
LogP8.14
Rot. Bonds9

About tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane (PubChem CID 56833323) has the molecular formula C37H48O3Si and a molecular weight of 568.87 g/mol. Its IUPAC name is tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane
PubChem CID56833323
Molecular FormulaC37H48O3Si
Molecular Weight568.87 g/mol
Exact Mass568.34
IUPAC Nametert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane
SMILESC[C@H]1CC[C@]2(CCC[C@@H](/C=C/c3ccccc3)O2)O[C@@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H48O3Si/c1-30-26-28-37(27-14-18-32(39-37)25-24-31-16-8-5-9-17-31)40-35(30)23-15-29-38-41(36(2,3)4,33-19-10-6-11-20-33)34-21-12-7-13-22-34/h5-13,16-17,19-22,24-25,30,32,35H,14-15,18,23,26-29H2,1-4H3/b25-24+/t30-,32-,35+,37-/m0/s1
InChIKeyOYLCZNNKHGMZBE-UQJJIQERSA-N
XLogP8.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane (CID 56833323) is tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane is C[C@H]1CC[C@]2(CCC[C@@H](/C=C/c3ccccc3)O2)O[C@@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane?
The InChIKey is OYLCZNNKHGMZBE-UQJJIQERSA-N. The full InChI is InChI=1S/C37H48O3Si/c1-30-26-28-37(27-14-18-32(39-37)25-24-31-16-8-5-9-17-31)40-35(30)23-15-29-38-41(36(2,3)4,33-19-10-6-11-20-33)34-21-12-7-13-22-34/h5-13,16-17,19-22,24-25,30,32,35H,14-15,18,23,26-29H2,1-4H3/b25-24+/t30-,32-,35+,37-/m0/s1.
What are the key properties of tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane has a molecular weight of 568.87 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(2R,3S,6R,8S)-3-methyl-8-[(E)-2-phenylethenyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 56833323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).