[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate

C30H53N2O6+ — CID 163119472

About [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate (PubChem CID 163119472) has the molecular formula C30H53N2O6+ and a molecular weight of 537.76 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate
• PubChem CID: 163119472
• Molecular Formula: C30H53N2O6+
• Molecular Weight: 537.76 g/mol
• Exact Mass: 537.39
• IUPAC Name: [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate
• SMILES: COC1CC(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CC[C@H]3CCC[C@H]2C3)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O
• InChI: InChI=1S/C30H52N2O6/c1-18(33)37-24(16-28(38-19(2)34)25-10-7-20-5-4-6-21(25)13-20)9-8-22-14-29(36-3)27(35)17-26(22)23-11-12-32-30(31)15-23/h20-30,32,35H,4-17,31H2,1-3H3/p+1/t20-,21+,22?,23?,24-,25+,26?,27?,28-,29?,30?/m1/s1
• InChIKey: KNRHIKREJSQTEE-QIKONFRPSA-O
• XLogP: 2.90
• TPSA: 124.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.76
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate?

The IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate (CID 163119472) is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate.

What is the SMILES notation for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate?

The canonical SMILES for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate is COC1CC(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CC[C@H]3CCC[C@H]2C3)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O.

What is the InChIKey of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate?

The InChIKey is KNRHIKREJSQTEE-QIKONFRPSA-O. The full InChI is InChI=1S/C30H52N2O6/c1-18(33)37-24(16-28(38-19(2)34)25-10-7-20-5-4-6-21(25)13-20)9-8-22-14-29(36-3)27(35)17-26(22)23-11-12-32-30(31)15-23/h20-30,32,35H,4-17,31H2,1-3H3/p+1/t20-,21+,22?,23?,24-,25+,26?,27?,28-,29?,30?/m1/s1.

What are the key properties of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate?

[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate has a molecular weight of 537.76 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1S,2S,5R)-2-bicyclo[3.3.1]nonanyl]pentan-3-yl] acetate is sourced from PubChem (CID 163119472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).