(9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one

C18H30O2Si — CID 10852214

IUPAC(9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one
SMILESCC1=C(O[Si](C)(C)C(C)(C)C)CC2CC(=O)CCC/C=C/12
InChIInChI=1S/C18H30O2Si/c1-13-16-10-8-7-9-15(19)11-14(16)12-17(13)20-21(5,6)18(2,3)4/h10,14H,7-9,11-12H2,1-6H3/b16-10-
InChIKeyQAXXGTNQHKUVDG-YBEGLDIGSA-N
MW306.52 g/mol
LogP5.37
Rot. Bonds2

About (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one

(9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one (PubChem CID 10852214) has the molecular formula C18H30O2Si and a molecular weight of 306.52 g/mol. Its IUPAC name is (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one.

Molecular Properties

Compound Name(9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one
PubChem CID10852214
Molecular FormulaC18H30O2Si
Molecular Weight306.52 g/mol
Exact Mass306.20
IUPAC Name(9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one
SMILESCC1=C(O[Si](C)(C)C(C)(C)C)CC2CC(=O)CCC/C=C/12
InChIInChI=1S/C18H30O2Si/c1-13-16-10-8-7-9-15(19)11-14(16)12-17(13)20-21(5,6)18(2,3)4/h10,14H,7-9,11-12H2,1-6H3/b16-10-
InChIKeyQAXXGTNQHKUVDG-YBEGLDIGSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one?
The IUPAC name of (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one (CID 10852214) is (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one.
What is the SMILES notation for (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one?
The canonical SMILES for (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one is CC1=C(O[Si](C)(C)C(C)(C)C)CC2CC(=O)CCC/C=C/12.
What is the InChIKey of (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one?
The InChIKey is QAXXGTNQHKUVDG-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H30O2Si/c1-13-16-10-8-7-9-15(19)11-14(16)12-17(13)20-21(5,6)18(2,3)4/h10,14H,7-9,11-12H2,1-6H3/b16-10-.
What are the key properties of (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one?
(9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one has a molecular weight of 306.52 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,6,7,8-hexahydrocyclopenta[8]annulen-5-one is sourced from PubChem (CID 10852214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).