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

C15H19BO5 — CID 56669983

IUPAC(1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane
SMILESCc1ccc(B2OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)cc1
InChIInChI=1S/C15H19BO5/c1-9-4-6-10(7-5-9)16-17-8-11-12(21-16)13-14(18-11)20-15(2,3)19-13/h4-7,11-14H,8H2,1-3H3/t11-,12+,13-,14-/m1/s1
InChIKeySSILQPMEURZOJE-XJFOESAGSA-N
MW290.12 g/mol
LogP0.98
Rot. Bonds1

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

(1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane (PubChem CID 56669983) has the molecular formula C15H19BO5 and a molecular weight of 290.12 g/mol. Its IUPAC name is (1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane
PubChem CID56669983
Molecular FormulaC15H19BO5
Molecular Weight290.12 g/mol
Exact Mass290.13
IUPAC Name(1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane
SMILESCc1ccc(B2OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O2)cc1
InChIInChI=1S/C15H19BO5/c1-9-4-6-10(7-5-9)16-17-8-11-12(21-16)13-14(18-11)20-15(2,3)19-13/h4-7,11-14H,8H2,1-3H3/t11-,12+,13-,14-/m1/s1
InChIKeySSILQPMEURZOJE-XJFOESAGSA-N
XLogP0.98
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 50.98
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)-4,4-dimethyl-11-(4-methylphenyl)-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)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane (CID 56669983) is (1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane is 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)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane?
The InChIKey is SSILQPMEURZOJE-XJFOESAGSA-N. The full InChI is InChI=1S/C15H19BO5/c1-9-4-6-10(7-5-9)16-17-8-11-12(21-16)13-14(18-11)20-15(2,3)19-13/h4-7,11-14H,8H2,1-3H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane?
(1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane has a molecular weight of 290.12 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-4,4-dimethyl-11-(4-methylphenyl)-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 56669983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).