(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one

C17H30O2Si — CID 177438963

IUPAC(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)C[C@@H]1C(=O)[C@@H]1C[C@@H]12
InChIInChI=1S/C17H30O2Si/c1-16(2,3)20(5,6)19-14-7-8-17(4)10-12(14)15(18)11-9-13(11)17/h11-14H,7-10H2,1-6H3/t11-,12+,13+,14-,17+/m1/s1
InChIKeyYJPDWUXEJJTIIB-KAHPBISDSA-N
MW294.51 g/mol
LogP4.40
Rot. Bonds2

About (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one

(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one (PubChem CID 177438963) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one.

Molecular Properties

Compound Name(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
PubChem CID177438963
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)C[C@@H]1C(=O)[C@@H]1C[C@@H]12
InChIInChI=1S/C17H30O2Si/c1-16(2,3)20(5,6)19-14-7-8-17(4)10-12(14)15(18)11-9-13(11)17/h11-14H,7-10H2,1-6H3/t11-,12+,13+,14-,17+/m1/s1
InChIKeyYJPDWUXEJJTIIB-KAHPBISDSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one
CID 11091948
(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
(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one
CID 102240430
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
(3S,3aR,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-9a-methylspiro[1,2,3,3a,4,6,7,8-octahydrocyclopenta[8]annulene-9,2'-1,3-dioxolane]-5-one
CID 15309935
(1S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-7-prop-2-enylbicyclo[3.2.1]octan-6-one
CID 11427266
9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
CID 10570034
(1R,2R,6R,7S,9R,10R,11R,14S,16R,17S,20R)-20-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6,10,17-trimethylheptacyclo[11.7.1.02,11.05,10.07,9.014,16.017,21]henicosa-4,13(21)-dien-3-one
CID 53342375
(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10835419
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one?
The IUPAC name of (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one (CID 177438963) is (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one.
What is the SMILES notation for (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one?
The canonical SMILES for (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)C[C@@H]1C(=O)[C@@H]1C[C@@H]12.
What is the InChIKey of (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one?
The InChIKey is YJPDWUXEJJTIIB-KAHPBISDSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-16(2,3)20(5,6)19-14-7-8-17(4)10-12(14)15(18)11-9-13(11)17/h11-14H,7-10H2,1-6H3/t11-,12+,13+,14-,17+/m1/s1.
What are the key properties of (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one?
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one has a molecular weight of 294.51 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one is sourced from PubChem (CID 177438963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).