4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C18H23NO6 — CID 537450

IUPAC4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)OC2OC(C(=O)Nc3ccccc3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C18H23NO6/c1-17(2)22-11-12(23-17)14-16(25-18(3,4)24-14)21-13(11)15(20)19-10-8-6-5-7-9-10/h5-9,11-14,16H,1-4H3,(H,19,20)
InChIKeyJSAUSHRIERSHKE-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.02
Rot. Bonds2

About 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 537450) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID537450
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)OC2OC(C(=O)Nc3ccccc3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C18H23NO6/c1-17(2)22-11-12(23-17)14-16(25-18(3,4)24-14)21-13(11)15(20)19-10-8-6-5-7-9-10/h5-9,11-14,16H,1-4H3,(H,19,20)
InChIKeyJSAUSHRIERSHKE-UHFFFAOYSA-N
XLogP2.02
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 537450) is 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC1(C)OC2OC(C(=O)Nc3ccccc3)C3OC(C)(C)OC3C2O1.
What is the InChIKey of 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is JSAUSHRIERSHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-17(2)22-11-12(23-17)14-16(25-18(3,4)24-14)21-13(11)15(20)19-10-8-6-5-7-9-10/h5-9,11-14,16H,1-4H3,(H,19,20).
What are the key properties of 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,11,11-tetramethyl-N-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 537450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).