4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

C33H39NO13 — CID 143936514

About 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (PubChem CID 143936514) has the molecular formula C33H39NO13 and a molecular weight of 657.67 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• PubChem CID: 143936514
• Molecular Formula: C33H39NO13
• Molecular Weight: 657.67 g/mol
• Exact Mass: 657.24
• IUPAC Name: 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)C1OCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
• InChI: InChI=1S/C33H39NO13/c1-32-11-10-21(35)15-20(32)7-8-22-23-17-44-29(33(23,2)16-24(36)28(22)32)25(37)18-45-31(39)47-26-9-6-19(14-27(26)42-3)30(38)43-12-4-5-13-46-34(40)41/h6,9-11,14-15,22-24,28-29,36H,4-5,7-8,12-13,16-18H2,1-3H3
• InChIKey: KXGDPGMFTBXSMX-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 187.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.67
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The IUPAC name of 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (CID 143936514) is 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

What is the SMILES notation for 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The canonical SMILES for 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)C1OCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C.

What is the InChIKey of 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The InChIKey is KXGDPGMFTBXSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO13/c1-32-11-10-21(35)15-20(32)7-8-22-23-17-44-29(33(23,2)16-24(36)28(22)32)25(37)18-45-31(39)47-26-9-6-19(14-27(26)42-3)30(38)43-12-4-5-13-46-34(40)41/h6,9-11,14-15,22-24,28-29,36H,4-5,7-8,12-13,16-18H2,1-3H3.

What are the key properties of 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate has a molecular weight of 657.67 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is sourced from PubChem (CID 143936514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).