(1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one

C17H28O2Si — CID 53342371

IUPAC(1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C2C(=O)[C@H]3C[C@H]3[C@]2(C)CC1
InChIInChI=1S/C17H28O2Si/c1-16(2,3)20(5,6)19-11-7-8-17(4)13-10-12(13)15(18)14(17)9-11/h9,11-13H,7-8,10H2,1-6H3/t11-,12+,13-,17+/m1/s1
InChIKeyUPKCESWZSGSUSP-ZHRONYKTSA-N
MW292.50 g/mol
LogP4.32
Rot. Bonds2

About (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one

(1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one (PubChem CID 53342371) has the molecular formula C17H28O2Si and a molecular weight of 292.50 g/mol. Its IUPAC name is (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one.

Molecular Properties

Compound Name(1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one
PubChem CID53342371
Molecular FormulaC17H28O2Si
Molecular Weight292.50 g/mol
Exact Mass292.19
IUPAC Name(1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C2C(=O)[C@H]3C[C@H]3[C@]2(C)CC1
InChIInChI=1S/C17H28O2Si/c1-16(2,3)20(5,6)19-11-7-8-17(4)13-10-12(13)15(18)14(17)9-11/h9,11-13H,7-8,10H2,1-6H3/t11-,12+,13-,17+/m1/s1
InChIKeyUPKCESWZSGSUSP-ZHRONYKTSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one?
The IUPAC name of (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one (CID 53342371) is (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one.
What is the SMILES notation for (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one?
The canonical SMILES for (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one is CC(C)(C)[Si](C)(C)O[C@H]1C=C2C(=O)[C@H]3C[C@H]3[C@]2(C)CC1.
What is the InChIKey of (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one?
The InChIKey is UPKCESWZSGSUSP-ZHRONYKTSA-N. The full InChI is InChI=1S/C17H28O2Si/c1-16(2,3)20(5,6)19-11-7-8-17(4)13-10-12(13)15(18)14(17)9-11/h9,11-13H,7-8,10H2,1-6H3/t11-,12+,13-,17+/m1/s1.
What are the key properties of (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one?
(1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one has a molecular weight of 292.50 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,1bS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-1b-methyl-1,1a,2,3,4,6a-hexahydrocyclopropa[a]inden-6-one is sourced from PubChem (CID 53342371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).