tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane

C35H58O3Si2 — CID 51055189

IUPACtert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane
SMILESC=C1[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1([C@@H]1C[C@H]1COCc1ccccc1)[C@]2(C)CCC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O3Si2/c1-25-34(28-21-27(28)24-36-23-26-17-14-13-15-18-26)22-30(38-40(11,12)32(5,6)7)35(25)29(19-16-20-33(34,35)8)37-39(9,10)31(2,3)4/h13-15,17-18,27-30H,1,16,19-24H2,2-12H3/t27-,28+,29+,30-,33-,34+,35-/m0/s1
InChIKeyJCVFIMJJUXPWFT-ZWSXACTLSA-N
MW583.02 g/mol
LogP9.76
Rot. Bonds9

About tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane

tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane (PubChem CID 51055189) has the molecular formula C35H58O3Si2 and a molecular weight of 583.02 g/mol. Its IUPAC name is tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane
PubChem CID51055189
Molecular FormulaC35H58O3Si2
Molecular Weight583.02 g/mol
Exact Mass582.39
IUPAC Nametert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane
SMILESC=C1[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1([C@@H]1C[C@H]1COCc1ccccc1)[C@]2(C)CCC[C@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H58O3Si2/c1-25-34(28-21-27(28)24-36-23-26-17-14-13-15-18-26)22-30(38-40(11,12)32(5,6)7)35(25)29(19-16-20-33(34,35)8)37-39(9,10)31(2,3)4/h13-15,17-18,27-30H,1,16,19-24H2,2-12H3/t27-,28+,29+,30-,33-,34+,35-/m0/s1
InChIKeyJCVFIMJJUXPWFT-ZWSXACTLSA-N
XLogP9.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.02
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane (CID 51055189) is tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane is C=C1[C@]23[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]1([C@@H]1C[C@H]1COCc1ccccc1)[C@]2(C)CCC[C@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane?
The InChIKey is JCVFIMJJUXPWFT-ZWSXACTLSA-N. The full InChI is InChI=1S/C35H58O3Si2/c1-25-34(28-21-27(28)24-36-23-26-17-14-13-15-18-26)22-30(38-40(11,12)32(5,6)7)35(25)29(19-16-20-33(34,35)8)37-39(9,10)31(2,3)4/h13-15,17-18,27-30H,1,16,19-24H2,2-12H3/t27-,28+,29+,30-,33-,34+,35-/m0/s1.
What are the key properties of tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane?
tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane has a molecular weight of 583.02 g/mol, XLogP of 9.76, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S,2R,6S,7S,9S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-methylidene-7-[(1R,2R)-2-(phenylmethoxymethyl)cyclopropyl]-9-tricyclo[5.2.1.01,6]decanyl]oxy]-dimethylsilane is sourced from PubChem (CID 51055189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).