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

C22H31NO7 — CID 100885978

IUPAC(1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC(C)COc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H31NO7/c1-12(2)11-25-14-10-8-7-9-13(14)23-19(24)17-15-16(28-21(3,4)27-15)18-20(26-17)30-22(5,6)29-18/h7-10,12,15-18,20H,11H2,1-6H3,(H,23,24)/t15-,16-,17-,18-,20-/m1/s1
InChIKeyUZPCXNBVGBXTQH-HGJKNBTDSA-N
MW421.49 g/mol
LogP3.06
Rot. Bonds5

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

(1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 100885978) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is (1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID100885978
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Name(1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC(C)COc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H31NO7/c1-12(2)11-25-14-10-8-7-9-13(14)23-19(24)17-15-16(28-21(3,4)27-15)18-20(26-17)30-22(5,6)29-18/h7-10,12,15-18,20H,11H2,1-6H3,(H,23,24)/t15-,16-,17-,18-,20-/m1/s1
InChIKeyUZPCXNBVGBXTQH-HGJKNBTDSA-N
XLogP3.06
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124832984
(1R,2R,6S,8R,9S)-N-(2-methoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11905437
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-(2-pentoxyphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124772160
(1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11874612
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-(2-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124711607
(1S,2S,6S,8S,9R)-N-(2-iodophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 92693577
N-[1-(2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3523918
CID 51425332
CID 51425332
N-[2-(2-methoxyphenyl)ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 22696395
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 100885978) is (1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC(C)COc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is UZPCXNBVGBXTQH-HGJKNBTDSA-N. The full InChI is InChI=1S/C22H31NO7/c1-12(2)11-25-14-10-8-7-9-13(14)23-19(24)17-15-16(28-21(3,4)27-15)18-20(26-17)30-22(5,6)29-18/h7-10,12,15-18,20H,11H2,1-6H3,(H,23,24)/t15-,16-,17-,18-,20-/m1/s1.
What are the key properties of (1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 100885978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).