tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane

C35H66O4Si2 — CID 24749653

IUPACtert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
SMILESC=C[C@H](C)[C@H](/C=C/C(C)=C/C[C@H]1O[C@@]2(CC[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O2)CC[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O4Si2/c1-16-27(3)31(39-41(14,15)34(9,10)11)20-18-26(2)17-19-30-28(4)21-23-35(37-30)24-22-29(5)32(38-35)25-36-40(12,13)33(6,7)8/h16-18,20,27-32H,1,19,21-25H2,2-15H3/b20-18+,26-17+/t27-,28-,29-,30+,31-,32-,35-/m0/s1
InChIKeyVSTDGFSVOJLKAQ-PXIOQZPKSA-N
MW607.08 g/mol
LogP10.44
Rot. Bonds11

About tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane (PubChem CID 24749653) has the molecular formula C35H66O4Si2 and a molecular weight of 607.08 g/mol. Its IUPAC name is tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
PubChem CID24749653
Molecular FormulaC35H66O4Si2
Molecular Weight607.08 g/mol
Exact Mass606.45
IUPAC Nametert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
SMILESC=C[C@H](C)[C@H](/C=C/C(C)=C/C[C@H]1O[C@@]2(CC[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O2)CC[C@@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O4Si2/c1-16-27(3)31(39-41(14,15)34(9,10)11)20-18-26(2)17-19-30-28(4)21-23-35(37-30)24-22-29(5)32(38-35)25-36-40(12,13)33(6,7)8/h16-18,20,27-32H,1,19,21-25H2,2-15H3/b20-18+,26-17+/t27-,28-,29-,30+,31-,32-,35-/m0/s1
InChIKeyVSTDGFSVOJLKAQ-PXIOQZPKSA-N
XLogP10.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.08
LogP ≤ 510.44
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane (CID 24749653) is tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane is C=C[C@H](C)[C@H](/C=C/C(C)=C/C[C@H]1O[C@@]2(CC[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O2)CC[C@@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane?
The InChIKey is VSTDGFSVOJLKAQ-PXIOQZPKSA-N. The full InChI is InChI=1S/C35H66O4Si2/c1-16-27(3)31(39-41(14,15)34(9,10)11)20-18-26(2)17-19-30-28(4)21-23-35(37-30)24-22-29(5)32(38-35)25-36-40(12,13)33(6,7)8/h16-18,20,27-32H,1,19,21-25H2,2-15H3/b20-18+,26-17+/t27-,28-,29-,30+,31-,32-,35-/m0/s1.
What are the key properties of tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane has a molecular weight of 607.08 g/mol, XLogP of 10.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,3S,6S,8R,9S)-8-[(2E,4E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-2,4,8-trienyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 24749653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).