1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone

C21H40OSi — CID 100977687

IUPAC1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCCC[C@H]1C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C2
InChIInChI=1S/C21H40OSi/c1-15(2)23(16(3)4,17(5)6)20-13-19-11-9-8-10-12-21(19,14-20)18(7)22/h15-17,19-20H,8-14H2,1-7H3/t19-,20+,21+/m0/s1
InChIKeyILTGXULQDCLQKK-PWRODBHTSA-N
MW336.64 g/mol
LogP6.98
Rot. Bonds5

About 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone

1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone (PubChem CID 100977687) has the molecular formula C21H40OSi and a molecular weight of 336.64 g/mol. Its IUPAC name is 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone
PubChem CID100977687
Molecular FormulaC21H40OSi
Molecular Weight336.64 g/mol
Exact Mass336.28
IUPAC Name1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone
SMILESCC(=O)[C@]12CCCCC[C@H]1C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C2
InChIInChI=1S/C21H40OSi/c1-15(2)23(16(3)4,17(5)6)20-13-19-11-9-8-10-12-21(19,14-20)18(7)22/h15-17,19-20H,8-14H2,1-7H3/t19-,20+,21+/m0/s1
InChIKeyILTGXULQDCLQKK-PWRODBHTSA-N
XLogP6.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.64
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5R,8S,8aS)-3a,8-dimethyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one
CID 90692477
(3aS,8aR)-3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 131057193
(3R,5R)-3-[fluoro-di(propan-2-yl)silyl]spiro[4.6]undecan-11-one
CID 10851665
1-[(1S,15S,17R)-17-[tert-butyl(difluoro)silyl]-1-bicyclo[13.3.0]octadecanyl]ethanone
CID 11112459
cis-syn-6-t-Butylperhydroazulen-4(1H)-one
CID 556992
3a-Methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
trans-8a-Methylperhydroazulen-4(1H)-one
CID 572947
(3aR,6S,8aR)-6-tert-butyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-one
CID 13133867
(2R,5S)-4,4-dimethyl-2-tri(propan-2-yl)silylspiro[4.4]nonan-9-one
CID 102247209
8a-Methyl-2,3,3a,4,5,6,7,8-octahydroazulen-1-one
CID 13215925
(3S,3aS,5R,8S)-5-tert-butyl-3,3a,8-trimethyl-2,3,4,5,6,7,8,8a-octahydroazulen-1-one
CID 167020153
(3R,7S,8aR)-7-ethyl-3,6,8,8-tetramethyl-1,2,3,3a,4,6,7,8a-octahydroazulen-5-one
CID 173724074

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone (CID 100977687) is 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone is CC(=O)[C@]12CCCCC[C@H]1C[C@@H]([Si](C(C)C)(C(C)C)C(C)C)C2.
What is the InChIKey of 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone?
The InChIKey is ILTGXULQDCLQKK-PWRODBHTSA-N. The full InChI is InChI=1S/C21H40OSi/c1-15(2)23(16(3)4,17(5)6)20-13-19-11-9-8-10-12-21(19,14-20)18(7)22/h15-17,19-20H,8-14H2,1-7H3/t19-,20+,21+/m0/s1.
What are the key properties of 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone?
1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone has a molecular weight of 336.64 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,8aS)-2-tri(propan-2-yl)silyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-yl]ethanone is sourced from PubChem (CID 100977687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).