[(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate

C32H49NO5 — CID 161286075

About [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate

[(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate (PubChem CID 161286075) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate
• PubChem CID: 161286075
• Molecular Formula: C32H49NO5
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.36
• IUPAC Name: [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(O)CN3CCC[C@@H](OC=O)C3)C[C@@H]21
• InChI: InChI=1S/C32H49NO5/c1-6-7-8-9-14-31(2,3)23-17-27(35)30-25-16-22(12-13-26(25)32(4,5)38-29(30)18-23)28(36)20-33-15-10-11-24(19-33)37-21-34/h12,17-18,21,24-26,28,35-36H,6-11,13-16,19-20H2,1-5H3/t24-,25-,26-,28?/m1/s1
• InChIKey: RTXBXVSEJKESTK-RBMIZQDPSA-N
• XLogP: 6.23
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate?

The IUPAC name of [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate (CID 161286075) is [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate.

What is the SMILES notation for [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate?

The canonical SMILES for [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(O)CN3CCC[C@@H](OC=O)C3)C[C@@H]21.

What is the InChIKey of [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate?

The InChIKey is RTXBXVSEJKESTK-RBMIZQDPSA-N. The full InChI is InChI=1S/C32H49NO5/c1-6-7-8-9-14-31(2,3)23-17-27(35)30-25-16-22(12-13-26(25)32(4,5)38-29(30)18-23)28(36)20-33-15-10-11-24(19-33)37-21-34/h12,17-18,21,24-26,28,35-36H,6-11,13-16,19-20H2,1-5H3/t24-,25-,26-,28?/m1/s1.

What are the key properties of [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate?

[(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate has a molecular weight of 527.75 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate is sourced from PubChem (CID 161286075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).