tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane

C37H70O5Si2 — CID 134937058

IUPACtert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane
SMILESC=C1CC[C@H](OC(C)(C)C)[C@@](C)(C[C@H]2OCO[C@@]23C(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)CC3(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H70O5Si2/c1-26-19-20-30(41-32(3,4)5)36(14,29(26)24-40-43(15,16)33(6,7)8)23-31-37(39-25-38-31)27(2)21-28(22-35(37,12)13)42-44(17,18)34(9,10)11/h21,28-31H,1,19-20,22-25H2,2-18H3/t28-,29+,30+,31-,36+,37+/m1/s1
InChIKeyWKJPWFIGPAJHSZ-MCIFUVHCSA-N
MW651.13 g/mol
LogP10.43
Rot. Bonds8

About tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane

tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane (PubChem CID 134937058) has the molecular formula C37H70O5Si2 and a molecular weight of 651.13 g/mol. Its IUPAC name is tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane
PubChem CID134937058
Molecular FormulaC37H70O5Si2
Molecular Weight651.13 g/mol
Exact Mass650.48
IUPAC Nametert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane
SMILESC=C1CC[C@H](OC(C)(C)C)[C@@](C)(C[C@H]2OCO[C@@]23C(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)CC3(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H70O5Si2/c1-26-19-20-30(41-32(3,4)5)36(14,29(26)24-40-43(15,16)33(6,7)8)23-31-37(39-25-38-31)27(2)21-28(22-35(37,12)13)42-44(17,18)34(9,10)11/h21,28-31H,1,19-20,22-25H2,2-18H3/t28-,29+,30+,31-,36+,37+/m1/s1
InChIKeyWKJPWFIGPAJHSZ-MCIFUVHCSA-N
XLogP10.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.13
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-2-[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol
CID 10865340
tert-butyl-[2-[(1S,5S)-2-[[(2S,6S)-2-(methoxymethoxymethyl)-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethoxy]-dimethylsilane
CID 101234070
tert-butyl-[2-[(1S,5S)-2-[[(2S,6R)-2-(methoxymethoxymethyl)-5-methyl-3,6-dihydro-2H-pyran-6-yl]methyl]-1-methyl-5-propan-2-ylcyclopent-2-en-1-yl]ethoxy]-dimethylsilane
CID 134930786
[(2S,4aS,5R,8aR)-5-(2-methoxyethoxymethoxy)-4a-prop-2-enyl-2,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 10386894
[(2S,8aR)-4a-[(Z)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-5-(2-methoxyethoxymethoxy)-2,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 10414550
(4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
CID 10792190
(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
CID 10918495
4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(1S,2S,3S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethoxy)-1-methyl-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]-1-(methoxymethoxy)ethyl]-2,6,6-trimethylcyclohex-2-en-1-ol
CID 11039904
(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-7-trimethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one
CID 11135809
1-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]ethanol
CID 11261453
tert-butyl-[[(1R,2S)-2-[(4S,5S,6R)-2,2-dimethyl-6-prop-1-en-2-yl-5-triethylsilyloxy-1,3-dioxan-4-yl]-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]methoxy]-dimethylsilane
CID 11354872
(1'S,4'aS,8'aS)-1',4'a-dimethyl-1'-[2-tri(propan-2-yl)silyloxyethyl]spiro[1,3-dioxolane-2,5'-6,7,8,8a-tetrahydro-2H-naphthalene]-2'-ol
CID 11407999

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane (CID 134937058) is tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane is C=C1CC[C@H](OC(C)(C)C)[C@@](C)(C[C@H]2OCO[C@@]23C(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)CC3(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane?
The InChIKey is WKJPWFIGPAJHSZ-MCIFUVHCSA-N. The full InChI is InChI=1S/C37H70O5Si2/c1-26-19-20-30(41-32(3,4)5)36(14,29(26)24-40-43(15,16)33(6,7)8)23-31-37(39-25-38-31)27(2)21-28(22-35(37,12)13)42-44(17,18)34(9,10)11/h21,28-31H,1,19-20,22-25H2,2-18H3/t28-,29+,30+,31-,36+,37+/m1/s1.
What are the key properties of tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane?
tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane has a molecular weight of 651.13 g/mol, XLogP of 10.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane is sourced from PubChem (CID 134937058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).