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

C25H37NO4 — CID 110134434

IUPACN-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-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](c4ccccc4OC(C)C)OCCC31C2
InChIInChI=1S/C25H37NO4/c1-16(2)30-20-9-7-6-8-18(20)22-19-14-17-15-25(19,11-13-29-22)23(24(17,3)4)26-21(27)10-12-28-5/h6-9,16-17,19,22-23H,10-15H2,1-5H3,(H,26,27)/t17-,19-,22-,23+,25?/m1/s1
InChIKeyXOQDNBPIYLANCT-HSGPNTDMSA-N
MW415.57 g/mol
LogP4.51
Rot. Bonds7

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

N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (PubChem CID 110134434) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
PubChem CID110134434
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC NameN-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-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](c4ccccc4OC(C)C)OCCC31C2
InChIInChI=1S/C25H37NO4/c1-16(2)30-20-9-7-6-8-18(20)22-19-14-17-15-25(19,11-13-29-22)23(24(17,3)4)26-21(27)10-12-28-5/h6-9,16-17,19,22-23H,10-15H2,1-5H3,(H,26,27)/t17-,19-,22-,23+,25?/m1/s1
InChIKeyXOQDNBPIYLANCT-HSGPNTDMSA-N
XLogP4.51
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-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-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (CID 110134434) is N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-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](c4ccccc4OC(C)C)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The InChIKey is XOQDNBPIYLANCT-HSGPNTDMSA-N. The full InChI is InChI=1S/C25H37NO4/c1-16(2)30-20-9-7-6-8-18(20)22-19-14-17-15-25(19,11-13-29-22)23(24(17,3)4)26-21(27)10-12-28-5/h6-9,16-17,19,22-23H,10-15H2,1-5H3,(H,26,27)/t17-,19-,22-,23+,25?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide has a molecular weight of 415.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-9,9-dimethyl-5-(2-propan-2-yloxyphenyl)-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide is sourced from PubChem (CID 110134434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).