tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane

C30H50O4Si — CID 11432072

IUPACtert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane
SMILESCCCCC1=C(COCc2ccccc2)O[C@]2(CC1)CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C30H50O4Si/c1-8-9-15-26-17-20-30(34-28(26)23-31-22-25-13-11-10-12-14-25)19-16-24(2)27(33-30)18-21-32-35(6,7)29(3,4)5/h10-14,24,27H,8-9,15-23H2,1-7H3/t24-,27+,30-/m0/s1
InChIKeyMICPAHPTUWATLD-IOHOYOPVSA-N
MW502.81 g/mol
LogP8.38
Rot. Bonds11

About tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane (PubChem CID 11432072) has the molecular formula C30H50O4Si and a molecular weight of 502.81 g/mol. Its IUPAC name is tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane
PubChem CID11432072
Molecular FormulaC30H50O4Si
Molecular Weight502.81 g/mol
Exact Mass502.35
IUPAC Nametert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane
SMILESCCCCC1=C(COCc2ccccc2)O[C@]2(CC1)CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2
InChIInChI=1S/C30H50O4Si/c1-8-9-15-26-17-20-30(34-28(26)23-31-22-25-13-11-10-12-14-25)19-16-24(2)27(33-30)18-21-32-35(6,7)29(3,4)5/h10-14,24,27H,8-9,15-23H2,1-7H3/t24-,27+,30-/m0/s1
InChIKeyMICPAHPTUWATLD-IOHOYOPVSA-N
XLogP8.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.81
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane
CID 46229558
(2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 10470317
(2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 44303209
(2R,3R,4S,5R,6S)-4-heptoxy-3-methoxy-2-(2-methylpropyl)-5,6-bis(phenylmethoxy)oxane
CID 44385659
(6-Allyloxy-3,4,5-tribenzyloxy-tetrahydropyran-2-yl)methoxy-tert-butyl-dimethyl-silane
CID 361712
2H-Pyran-2-ol, 6-(1,1-dimethylethyl)dimethylsilyloxymethyltetrahydro-3-methoxy-5-(phenylmethoxy)-2-(2-propenyl)-, 2R-(2alpha,3beta,5beta,6alpha)-
CID 90469872
4,6-O-Benzylidene-3-O-tert-butyldimethylsilyl-1-tributylstannylglucal
CID 131318
[(2S,4aS,7R,8S,8aS)-6-fluoro-7-methoxy-2-phenyl-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy-tert-butyl-dimethylsilane
CID 134936573
(1R,2S,4R)-2-benzoyloxy-4-methoxy-5-(1-methylethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 139054933
tributyl-[[(2S,6S)-2-phenyl-6-propan-2-yloxan-2-yl]oxymethyl]stannane
CID 11352958
tert-butyl-dimethyl-[(2R,3S,6R)-4-methylidene-6-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(E)-prop-1-enyl]oxan-3-yl]oxysilane
CID 101185878
(2S,4aS,6R,7S,8R,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 102377688

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane (CID 11432072) is tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane is CCCCC1=C(COCc2ccccc2)O[C@]2(CC1)CC[C@H](C)[C@@H](CCO[Si](C)(C)C(C)(C)C)O2.
What is the InChIKey of tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane?
The InChIKey is MICPAHPTUWATLD-IOHOYOPVSA-N. The full InChI is InChI=1S/C30H50O4Si/c1-8-9-15-26-17-20-30(34-28(26)23-31-22-25-13-11-10-12-14-25)19-16-24(2)27(33-30)18-21-32-35(6,7)29(3,4)5/h10-14,24,27H,8-9,15-23H2,1-7H3/t24-,27+,30-/m0/s1.
What are the key properties of tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane has a molecular weight of 502.81 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(6S,8R,9S)-3-butyl-9-methyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undec-2-en-8-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 11432072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).