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

C27H36O3 — CID 11452571

IUPAC(1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-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](CC)C(=O)[C@@H]2C
InChIInChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-18(5)24(28)21(7-2)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22-,23-,26-,27-/m1/s1
InChIKeyIJBZGABOCOJLTC-DLBIIVFHSA-N
MW408.58 g/mol
LogP6.40
Rot. Bonds7

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

(1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid (PubChem CID 11452571) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is (1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
PubChem CID11452571
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name(1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-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](CC)C(=O)[C@@H]2C
InChIInChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-18(5)24(28)21(7-2)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22-,23-,26-,27-/m1/s1
InChIKeyIJBZGABOCOJLTC-DLBIIVFHSA-N
XLogP6.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
The IUPAC name of (1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid (CID 11452571) is (1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-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)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
The canonical SMILES for (1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-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](CC)C(=O)[C@@H]2C.
What is the InChIKey of (1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
The InChIKey is IJBZGABOCOJLTC-DLBIIVFHSA-N. The full InChI is InChI=1S/C27H36O3/c1-6-20-17-26(8-3,16-15-19-13-11-10-12-14-19)27(9-4,25(29)30)23-18(5)24(28)21(7-2)22(20)23/h10-18,21-23H,6-9H2,1-5H3,(H,29,30)/b16-15+/t18-,21-,22-,23-,26-,27-/m1/s1.
What are the key properties of (1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
(1R,3R,3aS,4S,5R,7aS)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid has a molecular weight of 408.58 g/mol, XLogP of 6.40, 7 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)-1,4,5,7-tetraethyl-3-methyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid is sourced from PubChem (CID 11452571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).