5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

C26H37NO4 — CID 166633081

IUPAC5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CC[C@H]1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)O
InChIInChI=1S/C26H37NO4/c1-18(16-24(28)29)6-12-22-20(17-19-7-10-21(11-8-19)27(30)31)9-13-23-25(2,3)14-5-15-26(22,23)4/h7-8,10-11,17-18,22-23H,5-6,9,12-16H2,1-4H3,(H,28,29)/b20-17+/t18?,22-,23-,26+/m0/s1
InChIKeyYEJKXTJBZKGRRA-KDWPZALGSA-N
MW427.59 g/mol
LogP7.11
Rot. Bonds7

About 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid

5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 166633081) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID166633081
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CC[C@H]1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)O
InChIInChI=1S/C26H37NO4/c1-18(16-24(28)29)6-12-22-20(17-19-7-10-21(11-8-19)27(30)31)9-13-23-25(2,3)14-5-15-26(22,23)4/h7-8,10-11,17-18,22-23H,5-6,9,12-16H2,1-4H3,(H,28,29)/b20-17+/t18?,22-,23-,26+/m0/s1
InChIKeyYEJKXTJBZKGRRA-KDWPZALGSA-N
XLogP7.11
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (CID 166633081) is 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid is CC(CC[C@H]1/C(=C/c2ccc([N+](=O)[O-])cc2)CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)O.
What is the InChIKey of 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is YEJKXTJBZKGRRA-KDWPZALGSA-N. The full InChI is InChI=1S/C26H37NO4/c1-18(16-24(28)29)6-12-22-20(17-19-7-10-21(11-8-19)27(30)31)9-13-23-25(2,3)14-5-15-26(22,23)4/h7-8,10-11,17-18,22-23H,5-6,9,12-16H2,1-4H3,(H,28,29)/b20-17+/t18?,22-,23-,26+/m0/s1.
What are the key properties of 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 427.59 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2E,4aS,8aS)-5,5,8a-trimethyl-2-[(4-nitrophenyl)methylidene]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 166633081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).