[1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate

C27H41NO7 — CID 162833282

About [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate

[1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate (PubChem CID 162833282) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate.

Molecular Properties

• Compound Name: [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate
• PubChem CID: 162833282
• Molecular Formula: C27H41NO7
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.29
• IUPAC Name: [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate
• SMILES: CC(=O)OC(CCCC(C)O)CC(OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1
• InChI: InChI=1S/C27H41NO7/c1-18(29)6-4-7-22(34-19(2)30)16-25(35-20(3)31)27(11-13-28-14-12-27)17-21-9-10-24(32)26-23(21)8-5-15-33-26/h9-10,18,22,25,28-29,32H,4-8,11-17H2,1-3H3
• InChIKey: KFLGDGMPVREPSY-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate?

The IUPAC name of [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate (CID 162833282) is [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate.

What is the SMILES notation for [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate?

The canonical SMILES for [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate is CC(=O)OC(CCCC(C)O)CC(OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CCNCC1.

What is the InChIKey of [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate?

The InChIKey is KFLGDGMPVREPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO7/c1-18(29)6-4-7-22(34-19(2)30)16-25(35-20(3)31)27(11-13-28-14-12-27)17-21-9-10-24(32)26-23(21)8-5-15-33-26/h9-10,18,22,25,28-29,32H,4-8,11-17H2,1-3H3.

What are the key properties of [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate?

[1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate has a molecular weight of 491.63 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate is sourced from PubChem (CID 162833282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).