tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane

C27H50O6Si — CID 134940115

IUPACtert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane
SMILESC=CCCC[C@@H](C[C@H]1CCOC2(CCC(C)C([C@H]3COC(C)(C)O3)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O6Si/c1-10-11-12-13-22(33-34(8,9)25(3,4)5)18-21-15-17-28-27(30-21)16-14-20(2)24(32-27)23-19-29-26(6,7)31-23/h10,20-24H,1,11-19H2,2-9H3/t20?,21-,22+,23-,24?,27?/m1/s1
InChIKeyDZIMCIFAYJYNDS-WMTGYKIXSA-N
MW498.78 g/mol
LogP6.55
Rot. Bonds9

About tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane

tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane (PubChem CID 134940115) has the molecular formula C27H50O6Si and a molecular weight of 498.78 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane
PubChem CID134940115
Molecular FormulaC27H50O6Si
Molecular Weight498.78 g/mol
Exact Mass498.34
IUPAC Nametert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane
SMILESC=CCCC[C@@H](C[C@H]1CCOC2(CCC(C)C([C@H]3COC(C)(C)O3)O2)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O6Si/c1-10-11-12-13-22(33-34(8,9)25(3,4)5)18-21-15-17-28-27(30-21)16-14-20(2)24(32-27)23-19-29-26(6,7)31-23/h10,20-24H,1,11-19H2,2-9H3/t20?,21-,22+,23-,24?,27?/m1/s1
InChIKeyDZIMCIFAYJYNDS-WMTGYKIXSA-N
XLogP6.55
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane (CID 134940115) is tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane is C=CCCC[C@@H](C[C@H]1CCOC2(CCC(C)C([C@H]3COC(C)(C)O3)O2)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane?
The InChIKey is DZIMCIFAYJYNDS-WMTGYKIXSA-N. The full InChI is InChI=1S/C27H50O6Si/c1-10-11-12-13-22(33-34(8,9)25(3,4)5)18-21-15-17-28-27(30-21)16-14-20(2)24(32-27)23-19-29-26(6,7)31-23/h10,20-24H,1,11-19H2,2-9H3/t20?,21-,22+,23-,24?,27?/m1/s1.
What are the key properties of tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane has a molecular weight of 498.78 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 134940115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).