[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate

C29H43NO6 — CID 118620316

About [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate

[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate (PubChem CID 118620316) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate.

Molecular Properties

• Compound Name: [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate
• PubChem CID: 118620316
• Molecular Formula: C29H43NO6
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.31
• IUPAC Name: [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate
• SMILES: CCCC(CCC)C(=O)Oc1cc(CCCCCO[N+](=O)[O-])cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C29H43NO6/c1-6-11-22(12-7-2)28(31)35-25-18-21(13-9-8-10-16-34-30(32)33)19-26-27(25)23-17-20(3)14-15-24(23)29(4,5)36-26/h17-19,22-24H,6-16H2,1-5H3/t23-,24-/m1/s1
• InChIKey: UJIZHUCPSHCZIZ-DNQXCXABSA-N
• XLogP: 7.34
• TPSA: 87.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate?

The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate (CID 118620316) is [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate.

What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate?

The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate is CCCC(CCC)C(=O)Oc1cc(CCCCCO[N+](=O)[O-])cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.

What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate?

The InChIKey is UJIZHUCPSHCZIZ-DNQXCXABSA-N. The full InChI is InChI=1S/C29H43NO6/c1-6-11-22(12-7-2)28(31)35-25-18-21(13-9-8-10-16-34-30(32)33)19-26-27(25)23-17-20(3)14-15-24(23)29(4,5)36-26/h17-19,22-24H,6-16H2,1-5H3/t23-,24-/m1/s1.

What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate?

[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate has a molecular weight of 501.66 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-propylpentanoate is sourced from PubChem (CID 118620316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).