(1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C22H35NO3 — CID 6575470

About (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 6575470) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

• Compound Name: (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
• PubChem CID: 6575470
• Molecular Formula: C22H35NO3
• Molecular Weight: 361.53 g/mol
• Exact Mass: 361.26
• IUPAC Name: (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
• SMILES: C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC(C)(C)C4)[C@H]3[C@@H]3O[C@@]132
• InChI: InChI=1S/C22H35NO3/c1-14-7-5-9-21(4)11-16-17(18-22(14,21)26-18)15(19(24)25-16)12-23-10-6-8-20(2,3)13-23/h14-18H,5-13H2,1-4H3/t14-,15+,16+,17+,18-,21+,22-/m0/s1
• InChIKey: AWARIKSVYAKVLG-VZMCSVCESA-N
• XLogP: 3.63
• TPSA: 42.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

The IUPAC name of (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 6575470) is (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

What is the SMILES notation for (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

The canonical SMILES for (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC(C)(C)C4)[C@H]3[C@@H]3O[C@@]132.

What is the InChIKey of (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

The InChIKey is AWARIKSVYAKVLG-VZMCSVCESA-N. The full InChI is InChI=1S/C22H35NO3/c1-14-7-5-9-21(4)11-16-17(18-22(14,21)26-18)15(19(24)25-16)12-23-10-6-8-20(2,3)13-23/h14-18H,5-13H2,1-4H3/t14-,15+,16+,17+,18-,21+,22-/m0/s1.

What are the key properties of (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?

(1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 361.53 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 6575470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).