(2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol

C20H28O2Si — CID 15351913

IUPAC(2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
SMILESCC1=C2C[C@](O[Si](C)(C)C(C)(C)C)(C#C/C=C\C#C[C@@H]2O)CC1
InChIInChI=1S/C20H28O2Si/c1-16-12-14-20(22-23(5,6)19(2,3)4)13-10-8-7-9-11-18(21)17(16)15-20/h7-8,18,21H,12,14-15H2,1-6H3/b8-7-/t18-,20-/m0/s1
InChIKeyHRZBLDBSMGAQFB-LGYYHMKYSA-N
MW328.53 g/mol
LogP4.18
Rot. Bonds2

About (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol

(2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol (PubChem CID 15351913) has the molecular formula C20H28O2Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol.

Molecular Properties

Compound Name(2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
PubChem CID15351913
Molecular FormulaC20H28O2Si
Molecular Weight328.53 g/mol
Exact Mass328.19
IUPAC Name(2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
SMILESCC1=C2C[C@](O[Si](C)(C)C(C)(C)C)(C#C/C=C\C#C[C@@H]2O)CC1
InChIInChI=1S/C20H28O2Si/c1-16-12-14-20(22-23(5,6)19(2,3)4)13-10-8-7-9-11-18(21)17(16)15-20/h7-8,18,21H,12,14-15H2,1-6H3/b8-7-/t18-,20-/m0/s1
InChIKeyHRZBLDBSMGAQFB-LGYYHMKYSA-N
XLogP4.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
The IUPAC name of (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol (CID 15351913) is (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol.
What is the SMILES notation for (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
The canonical SMILES for (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol is CC1=C2C[C@](O[Si](C)(C)C(C)(C)C)(C#C/C=C\C#C[C@@H]2O)CC1.
What is the InChIKey of (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
The InChIKey is HRZBLDBSMGAQFB-LGYYHMKYSA-N. The full InChI is InChI=1S/C20H28O2Si/c1-16-12-14-20(22-23(5,6)19(2,3)4)13-10-8-7-9-11-18(21)17(16)15-20/h7-8,18,21H,12,14-15H2,1-6H3/b8-7-/t18-,20-/m0/s1.
What are the key properties of (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
(2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol has a molecular weight of 328.53 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxy-12-methylbicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol is sourced from PubChem (CID 15351913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).