4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid

C27H37NO8 — CID 118620213

About 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid

4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid (PubChem CID 118620213) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid
• PubChem CID: 118620213
• Molecular Formula: C27H37NO8
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.25
• IUPAC Name: 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCCCO[N+](=O)[O-])cc1OC(=O)CCC(=O)O
• InChI: InChI=1S/C27H37NO8/c1-18(2)21-11-10-19(3)15-22(21)27-23(29)16-20(9-7-5-4-6-8-14-35-28(33)34)17-24(27)36-26(32)13-12-25(30)31/h15-17,21-22,29H,1,4-14H2,2-3H3,(H,30,31)/t21-,22+/m0/s1
• InChIKey: APGWIQZYNZSOSC-FCHUYYIVSA-N
• XLogP: 5.88
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid (CID 118620213) is 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCCCCO[N+](=O)[O-])cc1OC(=O)CCC(=O)O.

What is the InChIKey of 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid?

The InChIKey is APGWIQZYNZSOSC-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H37NO8/c1-18(2)21-11-10-19(3)15-22(21)27-23(29)16-20(9-7-5-4-6-8-14-35-28(33)34)17-24(27)36-26(32)13-12-25(30)31/h15-17,21-22,29H,1,4-14H2,2-3H3,(H,30,31)/t21-,22+/m0/s1.

What are the key properties of 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid?

4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid has a molecular weight of 503.59 g/mol, XLogP of 5.88, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(7-nitrooxyheptyl)phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 118620213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).