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

C26H37FO2 — CID 166635951

IUPAC5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CC[C@H]1/C(=C/c2ccc(F)cc2)CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)O
InChIInChI=1S/C26H37FO2/c1-18(16-24(28)29)6-12-22-20(17-19-7-10-21(27)11-8-19)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
InChIKeyNKTITYCMVHGZMX-KDWPZALGSA-N
MW400.58 g/mol
LogP7.34
Rot. Bonds6

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

5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 166635951) has the molecular formula C26H37FO2 and a molecular weight of 400.58 g/mol. Its IUPAC name is 5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID166635951
Molecular FormulaC26H37FO2
Molecular Weight400.58 g/mol
Exact Mass400.28
IUPAC Name5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(CC[C@H]1/C(=C/c2ccc(F)cc2)CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)O
InChIInChI=1S/C26H37FO2/c1-18(16-24(28)29)6-12-22-20(17-19-7-10-21(27)11-8-19)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
InChIKeyNKTITYCMVHGZMX-KDWPZALGSA-N
XLogP7.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

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3-Phenyl-1-adamantanecarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid (CID 166635951) is 5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-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)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid is CC(CC[C@H]1/C(=C/c2ccc(F)cc2)CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)O.
What is the InChIKey of 5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is NKTITYCMVHGZMX-KDWPZALGSA-N. The full InChI is InChI=1S/C26H37FO2/c1-18(16-24(28)29)6-12-22-20(17-19-7-10-21(27)11-8-19)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)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid?
5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 400.58 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2E,4aS,8aS)-2-[(4-fluorophenyl)methylidene]-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 166635951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).