(1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C20H27NO7 — CID 7079103

IUPAC(1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C20H27NO7/c1-6-23-12-9-7-11(8-10-12)21-17(22)15-13-14(26-19(2,3)25-13)16-18(24-15)28-20(4,5)27-16/h7-10,13-16,18H,6H2,1-5H3,(H,21,22)/t13-,14+,15+,16-,18-/m1/s1
InChIKeyWXXCWELNNOIETM-QYXWGXCQSA-N
MW393.44 g/mol
LogP2.42
Rot. Bonds4

About (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

(1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 7079103) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID7079103
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name(1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C20H27NO7/c1-6-23-12-9-7-11(8-10-12)21-17(22)15-13-14(26-19(2,3)25-13)16-18(24-15)28-20(4,5)27-16/h7-10,13-16,18H,6H2,1-5H3,(H,21,22)/t13-,14+,15+,16-,18-/m1/s1
InChIKeyWXXCWELNNOIETM-QYXWGXCQSA-N
XLogP2.42
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 7079103) is (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CCOc1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is WXXCWELNNOIETM-QYXWGXCQSA-N. The full InChI is InChI=1S/C20H27NO7/c1-6-23-12-9-7-11(8-10-12)21-17(22)15-13-14(26-19(2,3)25-13)16-18(24-15)28-20(4,5)27-16/h7-10,13-16,18H,6H2,1-5H3,(H,21,22)/t13-,14+,15+,16-,18-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-N-(4-ethoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 7079103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).