N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

C22H30ClNO3 — CID 110134994

IUPACN-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(Cl)ccc4O)OCCC31C2
InChIInChI=1S/C22H30ClNO3/c1-12(2)19(26)24-20-21(3,4)13-9-16-18(27-8-7-22(16,20)11-13)15-10-14(23)5-6-17(15)25/h5-6,10,12-13,16,18,20,25H,7-9,11H2,1-4H3,(H,24,26)/t13-,16-,18-,20-,22?/m1/s1
InChIKeySZRLOHXGDRSJRB-OYKXRCQESA-N
MW391.94 g/mol
LogP4.70
Rot. Bonds3

About N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (PubChem CID 110134994) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
PubChem CID110134994
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC NameN-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(Cl)ccc4O)OCCC31C2
InChIInChI=1S/C22H30ClNO3/c1-12(2)19(26)24-20-21(3,4)13-9-16-18(27-8-7-22(16,20)11-13)15-10-14(23)5-6-17(15)25/h5-6,10,12-13,16,18,20,25H,7-9,11H2,1-4H3,(H,24,26)/t13-,16-,18-,20-,22?/m1/s1
InChIKeySZRLOHXGDRSJRB-OYKXRCQESA-N
XLogP4.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (CID 110134994) is N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4cc(Cl)ccc4O)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The InChIKey is SZRLOHXGDRSJRB-OYKXRCQESA-N. The full InChI is InChI=1S/C22H30ClNO3/c1-12(2)19(26)24-20-21(3,4)13-9-16-18(27-8-7-22(16,20)11-13)15-10-14(23)5-6-17(15)25/h5-6,10,12-13,16,18,20,25H,7-9,11H2,1-4H3,(H,24,26)/t13-,16-,18-,20-,22?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide has a molecular weight of 391.94 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10R)-5-(5-chloro-2-hydroxyphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is sourced from PubChem (CID 110134994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).