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

C33H51NO5 — CID 158653830

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

[(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate (PubChem CID 158653830) has the molecular formula C33H51NO5 and a molecular weight of 541.77 g/mol. Its IUPAC name is [(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate.

Molecular Properties

• Compound Name: [(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate
• PubChem CID: 158653830
• Molecular Formula: C33H51NO5
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.38
• IUPAC Name: [(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate
• SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(O)CN3CCC[C@H](COC=O)C3)CC21
• InChI: InChI=1S/C33H51NO5/c1-6-7-8-9-14-32(2,3)25-17-28(36)31-26-16-24(12-13-27(26)33(4,5)39-30(31)18-25)29(37)20-34-15-10-11-23(19-34)21-38-22-35/h12,17-18,22-23,26-27,29,36-37H,6-11,13-16,19-21H2,1-5H3/t23-,26?,27+,29?/m0/s1
• InChIKey: IBWNZCRCXNGKMX-NFMPCHENSA-N
• XLogP: 6.48
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.77
LogP ≤ 5	6.48
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 [(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate?

The IUPAC name of [(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate (CID 158653830) is [(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate.

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

The canonical SMILES for [(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(O)CN3CCC[C@H](COC=O)C3)CC21.

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

The InChIKey is IBWNZCRCXNGKMX-NFMPCHENSA-N. The full InChI is InChI=1S/C33H51NO5/c1-6-7-8-9-14-32(2,3)25-17-28(36)31-26-16-24(12-13-27(26)33(4,5)39-30(31)18-25)29(37)20-34-15-10-11-23(19-34)21-38-22-35/h12,17-18,22-23,26-27,29,36-37H,6-11,13-16,19-21H2,1-5H3/t23-,26?,27+,29?/m0/s1.

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

[(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate has a molecular weight of 541.77 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[2-[(6aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl]methyl formate is sourced from PubChem (CID 158653830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).