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

C19H26O2Si — CID 11809209

IUPAC(2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C#C/C=C\C#C[C@H](O)C(=CCC1)C2
InChIInChI=1S/C19H26O2Si/c1-18(2,3)22(4,5)21-19-13-9-7-6-8-12-17(20)16(15-19)11-10-14-19/h6-7,11,17,20H,10,14-15H2,1-5H3/b7-6-/t17-,19-/m0/s1
InChIKeyCMNRLVHYAGPQHN-OIIZEAPSSA-N
MW314.50 g/mol
LogP3.79
Rot. Bonds2

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

(2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol (PubChem CID 11809209) has the molecular formula C19H26O2Si and a molecular weight of 314.50 g/mol. Its IUPAC name is (2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol.

Molecular Properties

Compound Name(2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
PubChem CID11809209
Molecular FormulaC19H26O2Si
Molecular Weight314.50 g/mol
Exact Mass314.17
IUPAC Name(2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C#C/C=C\C#C[C@H](O)C(=CCC1)C2
InChIInChI=1S/C19H26O2Si/c1-18(2,3)22(4,5)21-19-13-9-7-6-8-12-17(20)16(15-19)11-10-14-19/h6-7,11,17,20H,10,14-15H2,1-5H3/b7-6-/t17-,19-/m0/s1
InChIKeyCMNRLVHYAGPQHN-OIIZEAPSSA-N
XLogP3.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
The IUPAC name of (2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol (CID 11809209) is (2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol.
What is the SMILES notation for (2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
The canonical SMILES for (2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol is CC(C)(C)[Si](C)(C)O[C@@]12C#C/C=C\C#C[C@H](O)C(=CCC1)C2.
What is the InChIKey of (2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
The InChIKey is CMNRLVHYAGPQHN-OIIZEAPSSA-N. The full InChI is InChI=1S/C19H26O2Si/c1-18(2,3)22(4,5)21-19-13-9-7-6-8-12-17(20)16(15-19)11-10-14-19/h6-7,11,17,20H,10,14-15H2,1-5H3/b7-6-/t17-,19-/m0/s1.
What are the key properties of (2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
(2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol has a molecular weight of 314.50 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z,9S)-9-[tert-butyl(dimethyl)silyl]oxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol is sourced from PubChem (CID 11809209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).