(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane

C17H16B2O4 — CID 10542649

IUPAC(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane
SMILESc1ccc(B2O[C@@H]3[C@H]4OB(c5ccccc5)O[C@H]4C[C@@H]3O2)cc1
InChIInChI=1S/C17H16B2O4/c1-3-7-12(8-4-1)18-20-14-11-15-17(16(14)22-18)23-19(21-15)13-9-5-2-6-10-13/h1-10,14-17H,11H2/t14-,15-,16-,17-/m0/s1
InChIKeyVLYPXPHRMMLDBI-QAETUUGQSA-N
MW305.94 g/mol
LogP0.75
Rot. Bonds2

About (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane

(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane (PubChem CID 10542649) has the molecular formula C17H16B2O4 and a molecular weight of 305.94 g/mol. Its IUPAC name is (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane
PubChem CID10542649
Molecular FormulaC17H16B2O4
Molecular Weight305.94 g/mol
Exact Mass306.12
IUPAC Name(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane
SMILESc1ccc(B2O[C@@H]3[C@H]4OB(c5ccccc5)O[C@H]4C[C@@H]3O2)cc1
InChIInChI=1S/C17H16B2O4/c1-3-7-12(8-4-1)18-20-14-11-15-17(16(14)22-18)23-19(21-15)13-9-5-2-6-10-13/h1-10,14-17H,11H2/t14-,15-,16-,17-/m0/s1
InChIKeyVLYPXPHRMMLDBI-QAETUUGQSA-N
XLogP0.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.94
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane?
The IUPAC name of (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane (CID 10542649) is (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane is c1ccc(B2O[C@@H]3[C@H]4OB(c5ccccc5)O[C@H]4C[C@@H]3O2)cc1.
What is the InChIKey of (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane?
The InChIKey is VLYPXPHRMMLDBI-QAETUUGQSA-N. The full InChI is InChI=1S/C17H16B2O4/c1-3-7-12(8-4-1)18-20-14-11-15-17(16(14)22-18)23-19(21-15)13-9-5-2-6-10-13/h1-10,14-17H,11H2/t14-,15-,16-,17-/m0/s1.
What are the key properties of (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane?
(1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane has a molecular weight of 305.94 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8S)-4,10-diphenyl-3,5,9,11-tetraoxa-4,10-diboratricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 10542649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).