(4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one

C20H38O2Si2 — CID 14944237

IUPAC(4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]([Si](C)(C)C)[C@H]2CCCC[C@H]2C(=O)C1
InChIInChI=1S/C20H38O2Si2/c1-20(2,3)24(7,8)22-15-13-18(21)16-11-9-10-12-17(16)19(14-15)23(4,5)6/h14,16-17,19H,9-13H2,1-8H3/t16-,17+,19-/m1/s1
InChIKeyXQFRHOODYGRPDI-ZIFCJYIRSA-N
MW366.69 g/mol
LogP6.38
Rot. Bonds3

About (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one

(4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one (PubChem CID 14944237) has the molecular formula C20H38O2Si2 and a molecular weight of 366.69 g/mol. Its IUPAC name is (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one.

Molecular Properties

Compound Name(4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
PubChem CID14944237
Molecular FormulaC20H38O2Si2
Molecular Weight366.69 g/mol
Exact Mass366.24
IUPAC Name(4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]([Si](C)(C)C)[C@H]2CCCC[C@H]2C(=O)C1
InChIInChI=1S/C20H38O2Si2/c1-20(2,3)24(7,8)22-15-13-18(21)16-11-9-10-12-17(16)19(14-15)23(4,5)6/h14,16-17,19H,9-13H2,1-8H3/t16-,17+,19-/m1/s1
InChIKeyXQFRHOODYGRPDI-ZIFCJYIRSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one with MolForge

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Related Compounds

(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one
CID 11024606
(4E,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-7-cyclohexyl-6-trimethylsilylcyclooct-4-en-1-one
CID 11395717
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-6-pentylcyclohept-3-en-1-one
CID 16107327
(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-6-propan-2-ylcyclohept-3-en-1-one
CID 16107351
(4aS,5S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
CID 16107352
1-[(1R,2S)-2-methyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
CID 102257279
(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
CID 135068591
2-[3-[Tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]cyclohexan-1-one
CID 164667305
(2R)-2-[(1S,5R)-2-methyl-5-prop-1-en-2-yl-3-triethylsilyloxycyclohex-2-en-1-yl]cyclohexan-1-one
CID 125113916
2-Methylcyclohexan-1-one;trimethyl-(2-methylcyclohexen-1-yl)oxysilane;trimethyl(2-methylprop-2-enyl)silane
CID 158499932
9-[Tert-butyl(dimethyl)silyl]oxybicyclo[4.3.1]deca-5,8-dien-2-one
CID 10731317
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one
CID 10886532

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one?
The IUPAC name of (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one (CID 14944237) is (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one.
What is the SMILES notation for (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one?
The canonical SMILES for (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one is CC(C)(C)[Si](C)(C)OC1=C[C@@H]([Si](C)(C)C)[C@H]2CCCC[C@H]2C(=O)C1.
What is the InChIKey of (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one?
The InChIKey is XQFRHOODYGRPDI-ZIFCJYIRSA-N. The full InChI is InChI=1S/C20H38O2Si2/c1-20(2,3)24(7,8)22-15-13-18(21)16-11-9-10-12-17(16)19(14-15)23(4,5)6/h14,16-17,19H,9-13H2,1-8H3/t16-,17+,19-/m1/s1.
What are the key properties of (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one?
(4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one has a molecular weight of 366.69 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one is sourced from PubChem (CID 14944237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).