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

C25H32O3 — CID 11440405

IUPAC(1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
SMILESCC[C@@]1(/C=C/c2ccccc2)C=C(C)[C@H]2[C@@H]([C@@H](C)C(=O)[C@@H]2C)[C@]1(CC)C(=O)O
InChIInChI=1S/C25H32O3/c1-6-24(14-13-19-11-9-8-10-12-19)15-16(3)20-17(4)22(26)18(5)21(20)25(24,7-2)23(27)28/h8-15,17-18,20-21H,6-7H2,1-5H3,(H,27,28)/b14-13+/t17-,18-,20-,21-,24-,25-/m1/s1
InChIKeyIUHRGTBLTYEFAP-NVXQNEKZSA-N
MW380.53 g/mol
LogP5.62
Rot. Bonds5

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

(1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid (PubChem CID 11440405) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-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-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
PubChem CID11440405
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
SMILESCC[C@@]1(/C=C/c2ccccc2)C=C(C)[C@H]2[C@@H]([C@@H](C)C(=O)[C@@H]2C)[C@]1(CC)C(=O)O
InChIInChI=1S/C25H32O3/c1-6-24(14-13-19-11-9-8-10-12-19)15-16(3)20-17(4)22(26)18(5)21(20)25(24,7-2)23(27)28/h8-15,17-18,20-21H,6-7H2,1-5H3,(H,27,28)/b14-13+/t17-,18-,20-,21-,24-,25-/m1/s1
InChIKeyIUHRGTBLTYEFAP-NVXQNEKZSA-N
XLogP5.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.62
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-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-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-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid (CID 11440405) is (1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-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-diethyl-1,3,7-trimethyl-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-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid is CC[C@@]1(/C=C/c2ccccc2)C=C(C)[C@H]2[C@@H]([C@@H](C)C(=O)[C@@H]2C)[C@]1(CC)C(=O)O.
What is the InChIKey of (1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
The InChIKey is IUHRGTBLTYEFAP-NVXQNEKZSA-N. The full InChI is InChI=1S/C25H32O3/c1-6-24(14-13-19-11-9-8-10-12-19)15-16(3)20-17(4)22(26)18(5)21(20)25(24,7-2)23(27)28/h8-15,17-18,20-21H,6-7H2,1-5H3,(H,27,28)/b14-13+/t17-,18-,20-,21-,24-,25-/m1/s1.
What are the key properties of (1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid?
(1R,3R,3aS,4S,5R,7aS)-4,5-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid has a molecular weight of 380.53 g/mol, XLogP of 5.62, 5 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-diethyl-1,3,7-trimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid is sourced from PubChem (CID 11440405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).