(3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

C14H19BO3 — CID 147041786

IUPAC(3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC[C@H]1OB2OC(C)(C)COc3ccc(C)c1c32
InChIInChI=1S/C14H19BO3/c1-5-10-12-9(2)6-7-11-13(12)15(17-10)18-14(3,4)8-16-11/h6-7,10H,5,8H2,1-4H3/t10-/m1/s1
InChIKeyAZOXEMSTCJSEKZ-SNVBAGLBSA-N
MW246.11 g/mol
LogP2.36
Rot. Bonds1

About (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

(3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 147041786) has the molecular formula C14H19BO3 and a molecular weight of 246.11 g/mol. Its IUPAC name is (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name(3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID147041786
Molecular FormulaC14H19BO3
Molecular Weight246.11 g/mol
Exact Mass246.14
IUPAC Name(3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC[C@H]1OB2OC(C)(C)COc3ccc(C)c1c32
InChIInChI=1S/C14H19BO3/c1-5-10-12-9(2)6-7-11-13(12)15(17-10)18-14(3,4)8-16-11/h6-7,10H,5,8H2,1-4H3/t10-/m1/s1
InChIKeyAZOXEMSTCJSEKZ-SNVBAGLBSA-N
XLogP2.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 147041786) is (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is CC[C@H]1OB2OC(C)(C)COc3ccc(C)c1c32.
What is the InChIKey of (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is AZOXEMSTCJSEKZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19BO3/c1-5-10-12-9(2)6-7-11-13(12)15(17-10)18-14(3,4)8-16-11/h6-7,10H,5,8H2,1-4H3/t10-/m1/s1.
What are the key properties of (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
(3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene has a molecular weight of 246.11 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 147041786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).