[(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane

C20H36OSi — CID 53472950

IUPAC[(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC/C1=C/[C@H]2CC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2/C=C\CC1
InChIInChI=1S/C20H36OSi/c1-15-11-9-10-12-17-16(13-15)14-20(5,6)18(17)21-22(7,8)19(2,3)4/h10,12-13,16-18H,9,11,14H2,1-8H3/b12-10-,15-13-/t16-,17-,18+/m0/s1
InChIKeyLWGJZXPNKBXMHT-VPVXMFJRSA-N
MW320.59 g/mol
LogP6.34
Rot. Bonds2

About [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 53472950) has the molecular formula C20H36OSi and a molecular weight of 320.59 g/mol. Its IUPAC name is [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID53472950
Molecular FormulaC20H36OSi
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Name[(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC/C1=C/[C@H]2CC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2/C=C\CC1
InChIInChI=1S/C20H36OSi/c1-15-11-9-10-12-17-16(13-15)14-20(5,6)18(17)21-22(7,8)19(2,3)4/h10,12-13,16-18H,9,11,14H2,1-8H3/b12-10-,15-13-/t16-,17-,18+/m0/s1
InChIKeyLWGJZXPNKBXMHT-VPVXMFJRSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethylcyclohepta-1,4-diene
CID 143703321
(1R,3aR,8Z,9aR)-1-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
CID 11026683
1,3-dimethylcyclohepta-1,4-diene;ethane
CID 145039221
7-bicyclo[2.2.1]hept-2-enyloxy-tert-butyl-dimethylsilane
CID 15418774
[(7S,7aS,7bR)-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[g]inden-7-yl]oxy-tert-butyl-dimethylsilane
CID 24755647
tert-butyl-cyclodec-2-en-1-yloxy-dimethylsilane
CID 68820963
tert-butyl-[(2Z)-cyclooct-2-en-1-yl]oxy-dimethylsilane
CID 12568500
(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylgermyl-1,4,6,6a-tetrahydropentalen-2-one
CID 12013189
tert-butyl-cyclohept-4-en-1-yloxy-dimethylsilane
CID 11085508
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
[(1S)-2-bromo-4,4-dimethylcyclopent-2-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 99772598
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane (CID 53472950) is [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane is C/C1=C/[C@H]2CC(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2/C=C\CC1.
What is the InChIKey of [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is LWGJZXPNKBXMHT-VPVXMFJRSA-N. The full InChI is InChI=1S/C20H36OSi/c1-15-11-9-10-12-17-16(13-15)14-20(5,6)18(17)21-22(7,8)19(2,3)4/h10,12-13,16-18H,9,11,14H2,1-8H3/b12-10-,15-13-/t16-,17-,18+/m0/s1.
What are the key properties of [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 320.59 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 53472950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).