N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide

C24H35NO3 — CID 110153177

IUPACN-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCc4ccccc4)OCCC31C2
InChIInChI=1S/C24H35NO3/c1-23(2)18-15-19-20(10-9-17-7-5-4-6-8-17)28-14-12-24(19,16-18)22(23)25-21(26)11-13-27-3/h4-8,18-20,22H,9-16H2,1-3H3,(H,25,26)/t18-,19-,20-,22+,24?/m1/s1
InChIKeyKKZFIQQSINTYLM-SIGBQHPYSA-N
MW385.55 g/mol
LogP3.98
Rot. Bonds7

About N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide

N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (PubChem CID 110153177) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
PubChem CID110153177
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC NameN-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCc4ccccc4)OCCC31C2
InChIInChI=1S/C24H35NO3/c1-23(2)18-15-19-20(10-9-17-7-5-4-6-8-17)28-14-12-24(19,16-18)22(23)25-21(26)11-13-27-3/h4-8,18-20,22H,9-16H2,1-3H3,(H,25,26)/t18-,19-,20-,22+,24?/m1/s1
InChIKeyKKZFIQQSINTYLM-SIGBQHPYSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The IUPAC name of N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (CID 110153177) is N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide is COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCc4ccccc4)OCCC31C2.
What is the InChIKey of N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The InChIKey is KKZFIQQSINTYLM-SIGBQHPYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-23(2)18-15-19-20(10-9-17-7-5-4-6-8-17)28-14-12-24(19,16-18)22(23)25-21(26)11-13-27-3/h4-8,18-20,22H,9-16H2,1-3H3,(H,25,26)/t18-,19-,20-,22+,24?/m1/s1.
What are the key properties of N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide has a molecular weight of 385.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,8R,10S)-9,9-dimethyl-5-(2-phenylethyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide is sourced from PubChem (CID 110153177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).