(6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione

C17H26O3Si — CID 134864208

IUPAC(6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C=CC(=O)C=C(C1)C2=O
InChIInChI=1S/C17H26O3Si/c1-17(2,3)21(4,5)20-15-9-7-12-6-8-14(18)10-13(11-15)16(12)19/h6,8,10,12,15H,7,9,11H2,1-5H3/t12-,15+/m1/s1
InChIKeyNNBFZWKAYJTRTH-DOMZBBRYSA-N
MW306.48 g/mol
LogP3.81
Rot. Bonds2

About (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione

(6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione (PubChem CID 134864208) has the molecular formula C17H26O3Si and a molecular weight of 306.48 g/mol. Its IUPAC name is (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione.

Molecular Properties

Compound Name(6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione
PubChem CID134864208
Molecular FormulaC17H26O3Si
Molecular Weight306.48 g/mol
Exact Mass306.17
IUPAC Name(6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C=CC(=O)C=C(C1)C2=O
InChIInChI=1S/C17H26O3Si/c1-17(2,3)21(4,5)20-15-9-7-12-6-8-14(18)10-13(11-15)16(12)19/h6,8,10,12,15H,7,9,11H2,1-5H3/t12-,15+/m1/s1
InChIKeyNNBFZWKAYJTRTH-DOMZBBRYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,7R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4-en-6-one
CID 53348302
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 134865422
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-prop-2-enylcyclohept-2-en-1-one
CID 134967159
(5S,6S)-6-[(1S,5R,6R)-6-ethenyl-2-oxo-5-triethylsilyloxycyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 141658438
(1R,4aS,4bS,8aS,10aR)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
CID 141658444
(4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
CID 141658448
(1S,4aR,4bR,8aR,10aS)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
CID 164932609
(4aS,4bS,8aS,10aR)-6,9-dimethyl-1-triethylsilyloxy-1,4a,4b,8,8a,10a-hexahydrophenanthrene-4,5-dione
CID 173801507
(5S)-6-[(1S)-6-ethenyl-2-oxo-5-triethylsilyloxycyclohex-3-en-1-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 173801509
(8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,5,6,7,8,8a-hexahydro-1H-azulen-4-one
CID 10957376
(4S,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 12000548
(1S,3R,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-one
CID 15923723

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione?
The IUPAC name of (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione (CID 134864208) is (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione.
What is the SMILES notation for (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione?
The canonical SMILES for (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C=CC(=O)C=C(C1)C2=O.
What is the InChIKey of (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione?
The InChIKey is NNBFZWKAYJTRTH-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H26O3Si/c1-17(2,3)21(4,5)20-15-9-7-12-6-8-14(18)10-13(11-15)16(12)19/h6,8,10,12,15H,7,9,11H2,1-5H3/t12-,15+/m1/s1.
What are the key properties of (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione?
(6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione has a molecular weight of 306.48 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[4.4.1]undeca-1,4-diene-3,11-dione is sourced from PubChem (CID 134864208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).