(1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane

C16H19BO5 — CID 56680131

IUPAC(1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane
SMILESC=Cc1ccc(B2OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)cc1
InChIInChI=1S/C16H19BO5/c1-4-10-5-7-11(8-6-10)17-18-9-12-13(22-17)14-15(19-12)21-16(2,3)20-14/h4-8,12-15H,1,9H2,2-3H3/t12-,13+,14-,15-/m1/s1
InChIKeyBAMVBLMDZJIJLV-LXTVHRRPSA-N
MW302.14 g/mol
LogP1.32
Rot. Bonds2

About (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane

(1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane (PubChem CID 56680131) has the molecular formula C16H19BO5 and a molecular weight of 302.14 g/mol. Its IUPAC name is (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane
PubChem CID56680131
Molecular FormulaC16H19BO5
Molecular Weight302.14 g/mol
Exact Mass302.13
IUPAC Name(1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane
SMILESC=Cc1ccc(B2OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)cc1
InChIInChI=1S/C16H19BO5/c1-4-10-5-7-11(8-6-10)17-18-9-12-13(22-17)14-15(19-12)21-16(2,3)20-14/h4-8,12-15H,1,9H2,2-3H3/t12-,13+,14-,15-/m1/s1
InChIKeyBAMVBLMDZJIJLV-LXTVHRRPSA-N
XLogP1.32
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane (CID 56680131) is (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane is C=Cc1ccc(B2OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)cc1.
What is the InChIKey of (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane?
The InChIKey is BAMVBLMDZJIJLV-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H19BO5/c1-4-10-5-7-11(8-6-10)17-18-9-12-13(22-17)14-15(19-12)21-16(2,3)20-14/h4-8,12-15H,1,9H2,2-3H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane?
(1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane has a molecular weight of 302.14 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-11-(4-ethenylphenyl)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 56680131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).