N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

C23H31NO5 — CID 110135071

IUPACN-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCOc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(C)=O)cc2c1OCCO2
InChIInChI=1S/C23H31NO5/c1-13(25)24-21-22(2,3)15-11-16-19(28-6-5-23(16,21)12-15)14-9-17(26-4)20-18(10-14)27-7-8-29-20/h9-10,15-16,19,21H,5-8,11-12H2,1-4H3,(H,24,25)/t15-,16-,19-,21-,23?/m1/s1
InChIKeyIZCZFBTUEUMOOE-YQDUKIJTSA-N
MW401.50 g/mol
LogP3.48
Rot. Bonds3

About N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 110135071) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID110135071
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC NameN-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCOc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(C)=O)cc2c1OCCO2
InChIInChI=1S/C23H31NO5/c1-13(25)24-21-22(2,3)15-11-16-19(28-6-5-23(16,21)12-15)14-9-17(26-4)20-18(10-14)27-7-8-29-20/h9-10,15-16,19,21H,5-8,11-12H2,1-4H3,(H,24,25)/t15-,16-,19-,21-,23?/m1/s1
InChIKeyIZCZFBTUEUMOOE-YQDUKIJTSA-N
XLogP3.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide with MolForge

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Related Compounds

N-[(5S,6S,8R,10S)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 110134497
N-[(5S,6S,8R,10S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 110134405
N-[(5S,6S,8R,10R)-5-(4-hydroxy-3,5-dimethylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 110135023
N-[(1S,5S,6S,8R,10S)-5-(2-fluoro-6-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 124992997
N-[(1S,5S,6S,8R,10S)-5-[4-(diethylamino)-2-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 124953574
N-[(1S,5S,6S,8R,10S)-5-(3,5-dimethoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
CID 125000438
N-[(5S,6S,8R,10R)-5-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methylbutanamide
CID 110134902
N-[(1S,5S,6S,8R,10R)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 124939727
N-[(1S,5S,6S,8R,10S)-5-(2,5-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
CID 124985288
N-[(5S,6S,8R,10R)-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 110135043
N-[(1S,5S,6S,8R,10R)-5-(2-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
CID 124952606
N-[(5S,6S,8R,10R)-5-(2-hydroxy-3-methoxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]benzamide
CID 132766590

Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 110135071) is N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is COc1cc([C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@H]4NC(C)=O)cc2c1OCCO2.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is IZCZFBTUEUMOOE-YQDUKIJTSA-N. The full InChI is InChI=1S/C23H31NO5/c1-13(25)24-21-22(2,3)15-11-16-19(28-6-5-23(16,21)12-15)14-9-17(26-4)20-18(10-14)27-7-8-29-20/h9-10,15-16,19,21H,5-8,11-12H2,1-4H3,(H,24,25)/t15-,16-,19-,21-,23?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 401.50 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10R)-5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 110135071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).