7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate

C23H33NO5 — CID 118620278

About 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate

7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate (PubChem CID 118620278) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate.

Molecular Properties

• Compound Name: 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate
• PubChem CID: 118620278
• Molecular Formula: C23H33NO5
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.24
• IUPAC Name: 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate
• SMILES: CC1=C[C@H]2c3c(O)cc(CCCCCCCO[N+](=O)[O-])cc3OC(C)(C)[C@@H]2CC1
• InChI: InChI=1S/C23H33NO5/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)29-23(19,2)3)9-7-5-4-6-8-12-28-24(26)27/h13-15,18-19,25H,4-12H2,1-3H3/t18-,19-/m1/s1
• InChIKey: GLAPVWFHGKUQMM-RTBURBONSA-N
• XLogP: 5.70
• TPSA: 81.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate?

The IUPAC name of 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate (CID 118620278) is 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate.

What is the SMILES notation for 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate?

The canonical SMILES for 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate is CC1=C[C@H]2c3c(O)cc(CCCCCCCO[N+](=O)[O-])cc3OC(C)(C)[C@@H]2CC1.

What is the InChIKey of 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate?

The InChIKey is GLAPVWFHGKUQMM-RTBURBONSA-N. The full InChI is InChI=1S/C23H33NO5/c1-16-10-11-19-18(13-16)22-20(25)14-17(15-21(22)29-23(19,2)3)9-7-5-4-6-8-12-28-24(26)27/h13-15,18-19,25H,4-12H2,1-3H3/t18-,19-/m1/s1.

What are the key properties of 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate?

7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate has a molecular weight of 403.52 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]heptyl nitrate is sourced from PubChem (CID 118620278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).