(3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one

C22H36O2Si — CID 135023641

IUPAC(3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one
SMILESCC1(C)C[C@@H]2CC(=O)C3=C(C=C2C1O[Si](C)(C)C(C)(C)C)CCCC3
InChIInChI=1S/C22H36O2Si/c1-21(2,3)25(6,7)24-20-18-12-15-10-8-9-11-17(15)19(23)13-16(18)14-22(20,4)5/h12,16,20H,8-11,13-14H2,1-7H3/t16-,20?/m0/s1
InChIKeyWSPURQGJDWBDFX-DJZRFWRSSA-N
MW360.61 g/mol
LogP6.19
Rot. Bonds2

About (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one

(3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one (PubChem CID 135023641) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one.

Molecular Properties

Compound Name(3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one
PubChem CID135023641
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name(3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one
SMILESCC1(C)C[C@@H]2CC(=O)C3=C(C=C2C1O[Si](C)(C)C(C)(C)C)CCCC3
InChIInChI=1S/C22H36O2Si/c1-21(2,3)25(6,7)24-20-18-12-15-10-8-9-11-17(15)19(23)13-16(18)14-22(20,4)5/h12,16,20H,8-11,13-14H2,1-7H3/t16-,20?/m0/s1
InChIKeyWSPURQGJDWBDFX-DJZRFWRSSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one with MolForge

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Related Compounds

4-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylsilyl-1,4,6,6a-tetrahydropentalen-2-one
CID 13540138
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993791
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 100993792
(2S,3E,7E,11S,12S)-4,8,11,12-tetramethyl-15-methylidene-2-tri(propan-2-yl)silyloxybicyclo[9.3.1]pentadeca-1(14),3,7-trien-13-one
CID 134940859
4-[Tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylgermyl-1,4,6,6a-tetrahydropentalen-2-one
CID 135006845
9-[tert-butyl(dimethyl)silyl]oxy-2,3,5,5a,6,7,8,9-octahydro-1H-benzo[g]azulen-4-one
CID 135023257
1-[Tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,6,7,8-octahydrocyclopenta[g]azulen-5-one
CID 135023379
(1S,7aR)-1-((tert-butyldimethylsilyl)oxy)-7a-(3-methylbut-2-en-1-yl)-1,2,3,6,7,7a-hexahydro-5H-inden-5-one
CID 162786837
(4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 10613746
(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylsilyl-1,4,6,6a-tetrahydropentalen-2-one
CID 11759960
(1R,5S,11Z)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,2,5-trimethyltricyclo[11.4.0.05,9]heptadeca-11,13-dien-15-one
CID 173958182
(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 10827671

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one?
The IUPAC name of (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one (CID 135023641) is (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one.
What is the SMILES notation for (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one?
The canonical SMILES for (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one is CC1(C)C[C@@H]2CC(=O)C3=C(C=C2C1O[Si](C)(C)C(C)(C)C)CCCC3.
What is the InChIKey of (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one?
The InChIKey is WSPURQGJDWBDFX-DJZRFWRSSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-21(2,3)25(6,7)24-20-18-12-15-10-8-9-11-17(15)19(23)13-16(18)14-22(20,4)5/h12,16,20H,8-11,13-14H2,1-7H3/t16-,20?/m0/s1.
What are the key properties of (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one?
(3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one has a molecular weight of 360.61 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-1,3,3a,4,6,7,8,9-octahydrobenzo[f]azulen-5-one is sourced from PubChem (CID 135023641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).