tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane

C33H60O4Si2 — CID 155929220

IUPACtert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane
SMILESC=C1C[C@@]23C(CC[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H]1C[C@H]3OCOC
InChIInChI=1S/C33H60O4Si2/c1-22-20-33-27(16-15-24(22)29(33)37-39(13,14)31(6,7)8)32(9)18-17-26(36-38(11,12)30(3,4)5)23(2)25(32)19-28(33)35-21-34-10/h24-25,27-29H,1,15-21H2,2-14H3/t24-,25+,27?,28+,29-,32?,33-/m0/s1
InChIKeyFHYBUIAVPCZONL-RSAMBDBESA-N
MW577.01 g/mol
LogP9.45
Rot. Bonds7

About tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane

tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane (PubChem CID 155929220) has the molecular formula C33H60O4Si2 and a molecular weight of 577.01 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane
PubChem CID155929220
Molecular FormulaC33H60O4Si2
Molecular Weight577.01 g/mol
Exact Mass576.40
IUPAC Nametert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane
SMILESC=C1C[C@@]23C(CC[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H]1C[C@H]3OCOC
InChIInChI=1S/C33H60O4Si2/c1-22-20-33-27(16-15-24(22)29(33)37-39(13,14)31(6,7)8)32(9)18-17-26(36-38(11,12)30(3,4)5)23(2)25(32)19-28(33)35-21-34-10/h24-25,27-29H,1,15-21H2,2-14H3/t24-,25+,27?,28+,29-,32?,33-/m0/s1
InChIKeyFHYBUIAVPCZONL-RSAMBDBESA-N
XLogP9.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 25233347
ethyl (2S,4aR,7R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane (CID 155929220) is tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane is C=C1C[C@@]23C(CC[C@@H]1[C@@H]2O[Si](C)(C)C(C)(C)C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H]1C[C@H]3OCOC.
What is the InChIKey of tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane?
The InChIKey is FHYBUIAVPCZONL-RSAMBDBESA-N. The full InChI is InChI=1S/C33H60O4Si2/c1-22-20-33-27(16-15-24(22)29(33)37-39(13,14)31(6,7)8)32(9)18-17-26(36-38(11,12)30(3,4)5)23(2)25(32)19-28(33)35-21-34-10/h24-25,27-29H,1,15-21H2,2-14H3/t24-,25+,27?,28+,29-,32?,33-/m0/s1.
What are the key properties of tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane has a molecular weight of 577.01 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2R,4S,13S,16S)-6-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)-5,9-dimethyl-14-methylidene-16-tetracyclo[11.2.1.01,10.04,9]hexadec-5-enyl]oxy]-dimethylsilane is sourced from PubChem (CID 155929220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).