[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate

C31H56N2O7 — CID 163129747

About [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate (PubChem CID 163129747) has the molecular formula C31H56N2O7 and a molecular weight of 568.80 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate
• PubChem CID: 163129747
• Molecular Formula: C31H56N2O7
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.41
• IUPAC Name: [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate
• SMILES: COC1CC(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCCCC[C@@H](CCO)C2)OC(C)=O)C(C2CCNC(N)C2)CC1O
• InChI: InChI=1S/C31H56N2O7/c1-20(35)39-26(18-29(40-21(2)36)25-8-6-4-5-7-22(15-25)12-14-34)10-9-23-16-30(38-3)28(37)19-27(23)24-11-13-33-31(32)17-24/h22-31,33-34,37H,4-19,32H2,1-3H3/t22-,23?,24?,25+,26+,27?,28?,29+,30?,31?/m0/s1
• InChIKey: ZCORAWQMZQIAPS-NNZXKHTPSA-N
• XLogP: 3.68
• TPSA: 140.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate?

The IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate (CID 163129747) is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate.

What is the SMILES notation for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate?

The canonical SMILES for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate is COC1CC(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCCCC[C@@H](CCO)C2)OC(C)=O)C(C2CCNC(N)C2)CC1O.

What is the InChIKey of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate?

The InChIKey is ZCORAWQMZQIAPS-NNZXKHTPSA-N. The full InChI is InChI=1S/C31H56N2O7/c1-20(35)39-26(18-29(40-21(2)36)25-8-6-4-5-7-22(15-25)12-14-34)10-9-23-16-30(38-3)28(37)19-27(23)24-11-13-33-31(32)17-24/h22-31,33-34,37H,4-19,32H2,1-3H3/t22-,23?,24?,25+,26+,27?,28?,29+,30?,31?/m0/s1.

What are the key properties of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate?

[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate has a molecular weight of 568.80 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate is sourced from PubChem (CID 163129747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).