(1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one

C23H36O2Si — CID 10643055

About (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one

(1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one (PubChem CID 10643055) has the molecular formula C23H36O2Si and a molecular weight of 372.63 g/mol. Its IUPAC name is (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one.

Molecular Properties

• Compound Name: (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
• PubChem CID: 10643055
• Molecular Formula: C23H36O2Si
• Molecular Weight: 372.63 g/mol
• Exact Mass: 372.25
• IUPAC Name: (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
• SMILES: C/C=C1\C(=O)C=C2C[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]3/C(C)=C\C[C@H]21
• InChI: InChI=1S/C23H36O2Si/c1-8-17-19-10-9-15(2)18-11-12-22(25-26(6,7)23(3,4)5)20(18)13-16(19)14-21(17)24/h8-9,14,18-20,22H,10-13H2,1-7H3/b15-9-,17-8-/t18-,19-,20+,22+/m1/s1
• InChIKey: KBCPQWJFCKGRMQ-PPWSCTKVSA-N
• XLogP: 6.21
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?

The IUPAC name of (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one (CID 10643055) is (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one.

What is the SMILES notation for (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?

The canonical SMILES for (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one is C/C=C1\C(=O)C=C2C[C@@H]3[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]3/C(C)=C\C[C@H]21.

What is the InChIKey of (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?

The InChIKey is KBCPQWJFCKGRMQ-PPWSCTKVSA-N. The full InChI is InChI=1S/C23H36O2Si/c1-8-17-19-10-9-15(2)18-11-12-22(25-26(6,7)23(3,4)5)20(18)13-16(19)14-21(17)24/h8-9,14,18-20,22H,10-13H2,1-7H3/b15-9-,17-8-/t18-,19-,20+,22+/m1/s1.

What are the key properties of (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one?

(1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one has a molecular weight of 372.63 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6Z,7R,9Z,11S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-6-ethylidene-10-methyltricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one is sourced from PubChem (CID 10643055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).