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

C29H52N2O7 — CID 163155957

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

[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-hydroxycyclooctyl]pentan-3-yl] acetate (PubChem CID 163155957) has the molecular formula C29H52N2O7 and a molecular weight of 540.74 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-hydroxycyclooctyl]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-hydroxycyclooctyl]pentan-3-yl] acetate
• PubChem CID: 163155957
• Molecular Formula: C29H52N2O7
• Molecular Weight: 540.74 g/mol
• Exact Mass: 540.38
• IUPAC Name: [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-hydroxycyclooctyl]pentan-3-yl] acetate
• SMILES: COC1CC(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCCCC[C@@H](O)C2)OC(C)=O)C(C2CCNC(N)C2)CC1O
• InChI: InChI=1S/C29H52N2O7/c1-18(32)37-24(16-27(38-19(2)33)22-7-5-4-6-8-23(34)13-22)10-9-20-14-28(36-3)26(35)17-25(20)21-11-12-31-29(30)15-21/h20-29,31,34-35H,4-17,30H2,1-3H3/t20?,21?,22-,23-,24-,25?,26?,27-,28?,29?/m1/s1
• InChIKey: IHRHYJMWPJNAHX-HMFULKKTSA-N
• XLogP: 3.04
• TPSA: 140.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.74
LogP ≤ 5	3.04
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-hydroxycyclooctyl]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-hydroxycyclooctyl]pentan-3-yl] acetate (CID 163155957) is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-hydroxycyclooctyl]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-hydroxycyclooctyl]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-hydroxycyclooctyl]pentan-3-yl] acetate is COC1CC(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCCCC[C@@H](O)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-hydroxycyclooctyl]pentan-3-yl] acetate?

The InChIKey is IHRHYJMWPJNAHX-HMFULKKTSA-N. The full InChI is InChI=1S/C29H52N2O7/c1-18(32)37-24(16-27(38-19(2)33)22-7-5-4-6-8-23(34)13-22)10-9-20-14-28(36-3)26(35)17-25(20)21-11-12-31-29(30)15-21/h20-29,31,34-35H,4-17,30H2,1-3H3/t20?,21?,22-,23-,24-,25?,26?,27-,28?,29?/m1/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-hydroxycyclooctyl]pentan-3-yl] acetate?

[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-hydroxycyclooctyl]pentan-3-yl] acetate has a molecular weight of 540.74 g/mol, XLogP of 3.04, 10 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-hydroxycyclooctyl]pentan-3-yl] acetate is sourced from PubChem (CID 163155957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).