(1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

C26H34O3 — CID 11383856

IUPAC(1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
SMILESCCC1=C[C@](/C=C/c2ccccc2)(CC)[C@@](CC)(C(=O)O)[C@H]2[C@H]1[C@@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C26H34O3/c1-6-20-16-25(7-2,15-14-19-12-10-9-11-13-19)26(8-3,24(28)29)22-18(5)23(27)17(4)21(20)22/h9-18,21-22H,6-8H2,1-5H3,(H,28,29)/b15-14+/t17-,18-,21+,22-,25-,26-/m1/s1
InChIKeyUQEJAGGYKHOOEK-HULWJSGJSA-N
MW394.56 g/mol
LogP6.01
Rot. Bonds6

About (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

(1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid (PubChem CID 11383856) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
PubChem CID11383856
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name(1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
SMILESCCC1=C[C@](/C=C/c2ccccc2)(CC)[C@@](CC)(C(=O)O)[C@H]2[C@H]1[C@@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C26H34O3/c1-6-20-16-25(7-2,15-14-19-12-10-9-11-13-19)26(8-3,24(28)29)22-18(5)23(27)17(4)21(20)22/h9-18,21-22H,6-8H2,1-5H3,(H,28,29)/b15-14+/t17-,18-,21+,22-,25-,26-/m1/s1
InChIKeyUQEJAGGYKHOOEK-HULWJSGJSA-N
XLogP6.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid with MolForge

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Related Compounds

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CID 24371
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3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 5172137
Hexacyprone
CID 68941
9H-Fluorene-9,9-dipropanoic acid
CID 20477
3-Phenylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 233466
24-Nor-Spiculoic Acid B
CID 46938441
3-Oxo-1-phenylcyclopentanecarboxylic acid
CID 655176
27-Nor-Zyggomphic Acid B
CID 46938443
1-Indanacetic acid, 3-phenyl-
CID 3054945
1-Indanpropionic acid, 3-phenyl-
CID 3055290
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
The IUPAC name of (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid (CID 11383856) is (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid.
What is the SMILES notation for (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
The canonical SMILES for (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid is CCC1=C[C@](/C=C/c2ccccc2)(CC)[C@@](CC)(C(=O)O)[C@H]2[C@H]1[C@@H](C)C(=O)[C@@H]2C.
What is the InChIKey of (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
The InChIKey is UQEJAGGYKHOOEK-HULWJSGJSA-N. The full InChI is InChI=1S/C26H34O3/c1-6-20-16-25(7-2,15-14-19-12-10-9-11-13-19)26(8-3,24(28)29)22-18(5)23(27)17(4)21(20)22/h9-18,21-22H,6-8H2,1-5H3,(H,28,29)/b15-14+/t17-,18-,21+,22-,25-,26-/m1/s1.
What are the key properties of (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
(1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid has a molecular weight of 394.56 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,4S,5R,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid is sourced from PubChem (CID 11383856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).