(1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one

C22H36O2Si — CID 125035833

IUPAC(1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one
SMILESCC(C)=C1CC[C@H]2CCC3=CC(=O)C[C@@H]1[C@H]3[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O2Si/c1-14(2)18-11-10-15-8-9-16-12-17(23)13-19(18)20(16)21(15)24-25(6,7)22(3,4)5/h12,15,19-21H,8-11,13H2,1-7H3/t15-,19+,20+,21+/m1/s1
InChIKeyRUADKSFDOJMTGJ-DVMWJLJYSA-N
MW360.61 g/mol
LogP6.05
Rot. Bonds2

About (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one

(1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one (PubChem CID 125035833) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one.

Molecular Properties

Compound Name(1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one
PubChem CID125035833
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name(1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one
SMILESCC(C)=C1CC[C@H]2CCC3=CC(=O)C[C@@H]1[C@H]3[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O2Si/c1-14(2)18-11-10-15-8-9-16-12-17(23)13-19(18)20(16)21(15)24-25(6,7)22(3,4)5/h12,15,19-21H,8-11,13H2,1-7H3/t15-,19+,20+,21+/m1/s1
InChIKeyRUADKSFDOJMTGJ-DVMWJLJYSA-N
XLogP6.05
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 ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(1R,8S,12R,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one
CID 125035834
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxycyclopent-2-en-1-one
CID 14070870
(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10362626
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315
(3aS,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3a,4-dihydro-3H-cyclopenta[a]inden-2-one
CID 11347131
7-bicyclo[2.2.1]hept-2-enyloxy-tert-butyl-dimethylsilane
CID 15418774
(4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-1,4,6,6a-tetrahydropentalen-2-one
CID 101079024
(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835326
(2E)-2-[(6R)-6-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-propan-2-ylidenecyclopentyl]oxan-3-ylidene]ethanol
CID 101096077
(1S,2S,3R,4S,5R,6R)-10-[tert-butyl(dimethyl)silyl]oxy-11-propan-2-ylidenetricyclo[4.3.1.12,5]undecane-3,4-diol
CID 11046408
(4S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 10708674

Frequently Asked Questions

What is the IUPAC name of (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one?
The IUPAC name of (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one (CID 125035833) is (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one.
What is the SMILES notation for (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one?
The canonical SMILES for (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one is CC(C)=C1CC[C@H]2CCC3=CC(=O)C[C@@H]1[C@H]3[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one?
The InChIKey is RUADKSFDOJMTGJ-DVMWJLJYSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-14(2)18-11-10-15-8-9-16-12-17(23)13-19(18)20(16)21(15)24-25(6,7)22(3,4)5/h12,15,19-21H,8-11,13H2,1-7H3/t15-,19+,20+,21+/m1/s1.
What are the key properties of (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one?
(1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one has a molecular weight of 360.61 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,12S,13R)-12-[tert-butyl(dimethyl)silyl]oxy-9-propan-2-ylidenetricyclo[6.3.2.04,13]tridec-4-en-6-one is sourced from PubChem (CID 125035833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).