(1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one

C22H40O2Si — CID 10361443

IUPAC(1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one
SMILESC=CC[C@]1(C)C(=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]1(C)C2(C)C
InChIInChI=1S/C22H40O2Si/c1-11-14-21(7)18(23)17-16(24-25(9,10)19(2,3)4)13-12-15-22(21,8)20(17,5)6/h11,16-17H,1,12-15H2,2-10H3/t16-,17-,21-,22-/m1/s1
InChIKeyYCUVJFAWCWDDGB-XWOARTFESA-N
MW364.65 g/mol
LogP6.37
Rot. Bonds4

About (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one

(1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one (PubChem CID 10361443) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one.

Molecular Properties

Compound Name(1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one
PubChem CID10361443
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one
SMILESC=CC[C@]1(C)C(=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]1(C)C2(C)C
InChIInChI=1S/C22H40O2Si/c1-11-14-21(7)18(23)17-16(24-25(9,10)19(2,3)4)13-12-15-22(21,8)20(17,5)6/h11,16-17H,1,12-15H2,2-10H3/t16-,17-,21-,22-/m1/s1
InChIKeyYCUVJFAWCWDDGB-XWOARTFESA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.37
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,2R,4R,5R,9S,10R,12R,14S)-4,7,11,11,14-pentamethyl-2-triethylsilyloxytetracyclo[7.6.0.01,5.010,12]pentadec-6-en-15-one
CID 162418274
(1S,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethylbicyclo[4.2.1]nonan-7-one
CID 10041960
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-1,9,9-trimethylbicyclo[4.2.1]nonan-7-one
CID 10358068
4-([[Tert-butyl(dimethyl)silyl]oxy]methyl)-2-isopropyl-4-methyl-3-vinylcyclopentanone
CID 14136545
(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9-pentamethyldodec-11-ene-2,6-dione
CID 59123698
(4S,7R,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-4,5,5,7,9-pentamethylundec-10-ene-2,6-dione
CID 89280222
cis-(2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-2-prop-2-enylcyclopentan-1-one
CID 174136939
(1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-undecyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11155067
(1S,2R,4S,6S,7R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-nonyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11189301
(3R,3aR,6S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-prop-2-enyl-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 11404949
(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one
CID 11427266
(1R,2S,4R,6R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11472284

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one?
The IUPAC name of (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one (CID 10361443) is (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one.
What is the SMILES notation for (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one?
The canonical SMILES for (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one is C=CC[C@]1(C)C(=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]1(C)C2(C)C.
What is the InChIKey of (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one?
The InChIKey is YCUVJFAWCWDDGB-XWOARTFESA-N. The full InChI is InChI=1S/C22H40O2Si/c1-11-14-21(7)18(23)17-16(24-25(9,10)19(2,3)4)13-12-15-22(21,8)20(17,5)6/h11,16-17H,1,12-15H2,2-10H3/t16-,17-,21-,22-/m1/s1.
What are the key properties of (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one?
(1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one has a molecular weight of 364.65 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-1,8,9,9-tetramethyl-8-prop-2-enylbicyclo[4.2.1]nonan-7-one is sourced from PubChem (CID 10361443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).