tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane

C27H46O3Si — CID 10863238

IUPACtert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane
SMILESC=C1[C@@H](OCOC)CC[C@@]2(C)/C=C\[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C27H46O3Si/c1-19-21-17-22-24(30-31(9,10)25(2,3)4)12-11-20(26(22,5)6)13-15-27(21,7)16-14-23(19)29-18-28-8/h12-13,15,20-23H,1,11,14,16-18H2,2-10H3/b15-13-/t20-,21-,22-,23+,27-/m1/s1
InChIKeyCQDPGSRFDSITNY-VESGVPPGSA-N
MW446.75 g/mol
LogP7.48
Rot. Bonds5

About tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane

tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane (PubChem CID 10863238) has the molecular formula C27H46O3Si and a molecular weight of 446.75 g/mol. Its IUPAC name is tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane
PubChem CID10863238
Molecular FormulaC27H46O3Si
Molecular Weight446.75 g/mol
Exact Mass446.32
IUPAC Nametert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane
SMILESC=C1[C@@H](OCOC)CC[C@@]2(C)/C=C\[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]12)C3(C)C
InChIInChI=1S/C27H46O3Si/c1-19-21-17-22-24(30-31(9,10)25(2,3)4)12-11-20(26(22,5)6)13-15-27(21,7)16-14-23(19)29-18-28-8/h12-13,15,20-23H,1,11,14,16-18H2,2-10H3/b15-13-/t20-,21-,22-,23+,27-/m1/s1
InChIKeyCQDPGSRFDSITNY-VESGVPPGSA-N
XLogP7.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane (CID 10863238) is tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane is C=C1[C@@H](OCOC)CC[C@@]2(C)/C=C\[C@H]3CC=C(O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]12)C3(C)C.
What is the InChIKey of tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane?
The InChIKey is CQDPGSRFDSITNY-VESGVPPGSA-N. The full InChI is InChI=1S/C27H46O3Si/c1-19-21-17-22-24(30-31(9,10)25(2,3)4)12-11-20(26(22,5)6)13-15-27(21,7)16-14-23(19)29-18-28-8/h12-13,15,20-23H,1,11,14,16-18H2,2-10H3/b15-13-/t20-,21-,22-,23+,27-/m1/s1.
What are the key properties of tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane?
tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane has a molecular weight of 446.75 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,3S,5S,8S,9E,11R)-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadeca-9,13-dienyl]oxy]-dimethylsilane is sourced from PubChem (CID 10863238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).