[(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate

C28H45NO8 — CID 163097330

About [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate

[(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate (PubChem CID 163097330) has the molecular formula C28H45NO8 and a molecular weight of 523.67 g/mol. Its IUPAC name is [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate
• PubChem CID: 163097330
• Molecular Formula: C28H45NO8
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.31
• IUPAC Name: [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate
• SMILES: COc1cc(CC2([C@@H](C[C@H](OC(C)=O)C(CCCO)CC[C@H](C)O)OC(C)=O)CCNCC2)ccc1O
• InChI: InChI=1S/C28H45NO8/c1-19(31)7-9-23(6-5-15-30)25(36-20(2)32)17-27(37-21(3)33)28(11-13-29-14-12-28)18-22-8-10-24(34)26(16-22)35-4/h8,10,16,19,23,25,27,29-31,34H,5-7,9,11-15,17-18H2,1-4H3/t19-,23?,25-,27+/m0/s1
• InChIKey: BPIUHOGDBPNQGP-JOBHDLRPSA-N
• XLogP: 3.12
• TPSA: 134.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate?

The IUPAC name of [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate (CID 163097330) is [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate.

What is the SMILES notation for [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate?

The canonical SMILES for [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate is COc1cc(CC2([C@@H](C[C@H](OC(C)=O)C(CCCO)CC[C@H](C)O)OC(C)=O)CCNCC2)ccc1O.

What is the InChIKey of [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate?

The InChIKey is BPIUHOGDBPNQGP-JOBHDLRPSA-N. The full InChI is InChI=1S/C28H45NO8/c1-19(31)7-9-23(6-5-15-30)25(36-20(2)32)17-27(37-21(3)33)28(11-13-29-14-12-28)18-22-8-10-24(34)26(16-22)35-4/h8,10,16,19,23,25,27,29-31,34H,5-7,9,11-15,17-18H2,1-4H3/t19-,23?,25-,27+/m0/s1.

What are the key properties of [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate?

[(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate has a molecular weight of 523.67 g/mol, XLogP of 3.12, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate is sourced from PubChem (CID 163097330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).