[(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate

C31H47NO6 — CID 118147654

About [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate

[(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate (PubChem CID 118147654) has the molecular formula C31H47NO6 and a molecular weight of 529.72 g/mol. Its IUPAC name is [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate
• PubChem CID: 118147654
• Molecular Formula: C31H47NO6
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.34
• IUPAC Name: [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate
• SMILES: CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O)OC(=O)C1CCCCN1C
• InChI: InChI=1S/C31H47NO6/c1-4-5-6-11-23(38-31(35)27-12-7-8-16-32(27)2)14-15-24-25-17-21-10-9-13-29(37-20-30(34)36-3)26(21)18-22(25)19-28(24)33/h9-10,13,22-25,27-28,33H,4-8,11-12,14-20H2,1-3H3/t22-,23-,24+,25-,27?,28+/m0/s1
• InChIKey: MFJBWNXEJOVUQI-PRTGUZAYSA-N
• XLogP: 4.71
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate?

The IUPAC name of [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate (CID 118147654) is [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate.

What is the SMILES notation for [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate?

The canonical SMILES for [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate is CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O)OC(=O)C1CCCCN1C.

What is the InChIKey of [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate?

The InChIKey is MFJBWNXEJOVUQI-PRTGUZAYSA-N. The full InChI is InChI=1S/C31H47NO6/c1-4-5-6-11-23(38-31(35)27-12-7-8-16-32(27)2)14-15-24-25-17-21-10-9-13-29(37-20-30(34)36-3)26(21)18-22(25)19-28(24)33/h9-10,13,22-25,27-28,33H,4-8,11-12,14-20H2,1-3H3/t22-,23-,24+,25-,27?,28+/m0/s1.

What are the key properties of [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate?

[(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate has a molecular weight of 529.72 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(1R,2R,3aS,9aS)-2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] 1-methylpiperidine-2-carboxylate is sourced from PubChem (CID 118147654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).