(7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one

C22H34O2Si — CID 166445993

IUPAC(7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one
SMILESCC1=C2CC3=CC(=O)C/C3=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C22H34O2Si/c1-14-8-9-19-15(2)21(24-25(6,7)22(3,4)5)13-17-11-18(23)10-16(17)12-20(14)19/h10,13,15,19,21H,8-9,11-12H2,1-7H3/b17-13-/t15-,19+,21-/m1/s1
InChIKeyODPYGUKKJDSLKG-CUDUVUBJSA-N
MW358.60 g/mol
LogP5.97
Rot. Bonds2

About (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one

(7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one (PubChem CID 166445993) has the molecular formula C22H34O2Si and a molecular weight of 358.60 g/mol. Its IUPAC name is (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one.

Molecular Properties

Compound Name(7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one
PubChem CID166445993
Molecular FormulaC22H34O2Si
Molecular Weight358.60 g/mol
Exact Mass358.23
IUPAC Name(7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one
SMILESCC1=C2CC3=CC(=O)C/C3=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C22H34O2Si/c1-14-8-9-19-15(2)21(24-25(6,7)22(3,4)5)13-17-11-18(23)10-16(17)12-20(14)19/h10,13,15,19,21H,8-9,11-12H2,1-7H3/b17-13-/t15-,19+,21-/m1/s1
InChIKeyODPYGUKKJDSLKG-CUDUVUBJSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.60
LogP ≤ 55.97
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'}

Analyze (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one?
The IUPAC name of (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one (CID 166445993) is (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one.
What is the SMILES notation for (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one?
The canonical SMILES for (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one is CC1=C2CC3=CC(=O)C/C3=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2CC1.
What is the InChIKey of (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one?
The InChIKey is ODPYGUKKJDSLKG-CUDUVUBJSA-N. The full InChI is InChI=1S/C22H34O2Si/c1-14-8-9-19-15(2)21(24-25(6,7)22(3,4)5)13-17-11-18(23)10-16(17)12-20(14)19/h10,13,15,19,21H,8-9,11-12H2,1-7H3/b17-13-/t15-,19+,21-/m1/s1.
What are the key properties of (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one?
(7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one has a molecular weight of 358.60 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one is sourced from PubChem (CID 166445993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).