(2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol

C25H40O3Si2 — CID 11144749

IUPAC(2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
SMILESCC[Si](CC)(CC)O[C@@H]1C2=CCC[C@@]1(O[Si](CC)(CC)CC)C#C/C=C\C#C[C@H]2O
InChIInChI=1S/C25H40O3Si2/c1-7-29(8-2,9-3)27-24-22-18-17-21-25(24,28-30(10-4,11-5)12-6)20-16-14-13-15-19-23(22)26/h13-14,18,23-24,26H,7-12,17,21H2,1-6H3/b14-13-/t23-,24-,25+/m1/s1
InChIKeyABKGMKVSUBVVRU-ISIBUZAZSA-N
MW444.76 g/mol
LogP5.80
Rot. Bonds10

About (2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol

(2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol (PubChem CID 11144749) has the molecular formula C25H40O3Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is (2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol.

Molecular Properties

Compound Name(2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
PubChem CID11144749
Molecular FormulaC25H40O3Si2
Molecular Weight444.76 g/mol
Exact Mass444.25
IUPAC Name(2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol
SMILESCC[Si](CC)(CC)O[C@@H]1C2=CCC[C@@]1(O[Si](CC)(CC)CC)C#C/C=C\C#C[C@H]2O
InChIInChI=1S/C25H40O3Si2/c1-7-29(8-2,9-3)27-24-22-18-17-21-25(24,28-30(10-4,11-5)12-6)20-16-14-13-15-19-23(22)26/h13-14,18,23-24,26H,7-12,17,21H2,1-6H3/b14-13-/t23-,24-,25+/m1/s1
InChIKeyABKGMKVSUBVVRU-ISIBUZAZSA-N
XLogP5.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
The IUPAC name of (2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol (CID 11144749) is (2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol.
What is the SMILES notation for (2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
The canonical SMILES for (2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol is CC[Si](CC)(CC)O[C@@H]1C2=CCC[C@@]1(O[Si](CC)(CC)CC)C#C/C=C\C#C[C@H]2O.
What is the InChIKey of (2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
The InChIKey is ABKGMKVSUBVVRU-ISIBUZAZSA-N. The full InChI is InChI=1S/C25H40O3Si2/c1-7-29(8-2,9-3)27-24-22-18-17-21-25(24,28-30(10-4,11-5)12-6)20-16-14-13-15-19-23(22)26/h13-14,18,23-24,26H,7-12,17,21H2,1-6H3/b14-13-/t23-,24-,25+/m1/s1.
What are the key properties of (2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol?
(2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol has a molecular weight of 444.76 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z,9R,13R)-9,13-bis(triethylsilyloxy)bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyn-2-ol is sourced from PubChem (CID 11144749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).