[(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane

C20H36OSi — CID 101409487

IUPAC[(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](C=C)[C@@H]2CCCCC[C@@H]21
InChIInChI=1S/C20H36OSi/c1-8-15-17-13-11-10-12-14-18(17)16(9-2)19(15)21-22(6,7)20(3,4)5/h8-9,15-19H,1-2,10-14H2,3-7H3/t15-,16+,17+,18-,19?
InChIKeyDKIHTJSPCMSCAX-TWHOJGMMSA-N
MW320.59 g/mol
LogP6.19
Rot. Bonds4

About [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane

[(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 101409487) has the molecular formula C20H36OSi and a molecular weight of 320.59 g/mol. Its IUPAC name is [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID101409487
Molecular FormulaC20H36OSi
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Name[(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=C[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](C=C)[C@@H]2CCCCC[C@@H]21
InChIInChI=1S/C20H36OSi/c1-8-15-17-13-11-10-12-14-18(17)16(9-2)19(15)21-22(6,7)20(3,4)5/h8-9,15-19H,1-2,10-14H2,3-7H3/t15-,16+,17+,18-,19?
InChIKeyDKIHTJSPCMSCAX-TWHOJGMMSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 56.19
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

[(1S,3R,3aR,9aS)-1,3-bis(ethenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cyclopenta[8]annulen-2-yl]oxy-tert-butyl-dimethylsilane
CID 162406166
[(1S,2R,3S,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbutyl)cyclopentyl]oxy-trimethylsilane
CID 58918223
[(1S,3S,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbutyl)cyclopentyl]oxy-trimethylsilane
CID 58918229
[(2S,3aS,4R,8aS)-2-ethenyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
CID 15855617
[(2S,3aS,4S,8aS)-2-ethenyl-1,2,3,3a,4,5,6,8a-octahydroazulen-4-yl]oxy-tert-butyl-dimethylsilane
CID 15855618
tri(propan-2-yl)-[(1R)-1-[(1S,2R)-2-prop-2-enylcyclopentyl]ethoxy]silane
CID 101068115
[(1S,3aR,8aS)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-yl]oxy-triethylsilane
CID 101243618
[(2R,3R,4S,5S)-2,5-bis(ethenyl)-3,4-dipropylcyclopentyl]oxy-tert-butyl-dimethylsilane
CID 101409489
[(1S,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane
CID 162282267
[(1S,2R,3R,4R)-2-[(Z)-hept-2-enyl]-4-methyl-3-(3-methylbut-1-enyl)cyclopentyl]oxy-trimethylsilane
CID 162282276

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane (CID 101409487) is [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane is C=C[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](C=C)[C@@H]2CCCCC[C@@H]21.
What is the InChIKey of [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DKIHTJSPCMSCAX-TWHOJGMMSA-N. The full InChI is InChI=1S/C20H36OSi/c1-8-15-17-13-11-10-12-14-18(17)16(9-2)19(15)21-22(6,7)20(3,4)5/h8-9,15-19H,1-2,10-14H2,3-7H3/t15-,16+,17+,18-,19?.
What are the key properties of [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 320.59 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aS,8aR)-1,3-bis(ethenyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulen-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 101409487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).