(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one

C19H34O2Si — CID 11427266

IUPAC(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one
SMILESC=CCC1C(=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C2(C)C
InChIInChI=1S/C19H34O2Si/c1-9-10-13-14-11-12-15(16(17(13)20)19(14,5)6)21-22(7,8)18(2,3)4/h9,13-16H,1,10-12H2,2-8H3/t13?,14-,15+,16+/m0/s1
InChIKeyJRKBHKPDNUUGKO-JAAVRUMLSA-N
MW322.57 g/mol
LogP5.20
Rot. Bonds4

About (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one

(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one (PubChem CID 11427266) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one
PubChem CID11427266
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one
SMILESC=CCC1C(=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C2(C)C
InChIInChI=1S/C19H34O2Si/c1-9-10-13-14-11-12-15(16(17(13)20)19(14,5)6)21-22(7,8)18(2,3)4/h9,13-16H,1,10-12H2,2-8H3/t13?,14-,15+,16+/m0/s1
InChIKeyJRKBHKPDNUUGKO-JAAVRUMLSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.20
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

4-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyl-3-trimethylsilylcarbonylcyclopentan-1-one
CID 139655439
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-prop-2-enylpiperidin-2-one
CID 75045772
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066658
4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 70506808
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidine-2,6-dione
CID 46844725
trans-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-prop-2-enylcyclohexan-1-one
CID 102011598
(1S,4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octan-2-one
CID 102472445
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methyl]-6-prop-2-enylpiperidin-2-one
CID 11234665
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one
CID 146031623

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one?
The IUPAC name of (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one (CID 11427266) is (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one.
What is the SMILES notation for (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one?
The canonical SMILES for (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one is C=CCC1C(=O)[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one?
The InChIKey is JRKBHKPDNUUGKO-JAAVRUMLSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-9-10-13-14-11-12-15(16(17(13)20)19(14,5)6)21-22(7,8)18(2,3)4/h9,13-16H,1,10-12H2,2-8H3/t13?,14-,15+,16+/m0/s1.
What are the key properties of (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one?
(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one has a molecular weight of 322.57 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 11427266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).