(1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one

C23H34O2 — CID 122497455

IUPAC(1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESC/C(=C\C[C@H]1C(=O)C[C@H]2CCCC[C@@H]21)CC1C(=O)C[C@H]2CCCC[C@H]12
InChIInChI=1S/C23H34O2/c1-15(12-21-19-9-5-3-7-17(19)14-23(21)25)10-11-20-18-8-4-2-6-16(18)13-22(20)24/h10,16-21H,2-9,11-14H2,1H3/b15-10+/t16-,17-,18+,19+,20-,21?/m1/s1
InChIKeyQSCZVYPUADMFFW-MGMNWWMQSA-N
MW342.52 g/mol
LogP5.50
Rot. Bonds4

About (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one

(1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (PubChem CID 122497455) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.

Molecular Properties

Compound Name(1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
PubChem CID122497455
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one
SMILESC/C(=C\C[C@H]1C(=O)C[C@H]2CCCC[C@@H]21)CC1C(=O)C[C@H]2CCCC[C@H]12
InChIInChI=1S/C23H34O2/c1-15(12-21-19-9-5-3-7-17(19)14-23(21)25)10-11-20-18-8-4-2-6-16(18)13-22(20)24/h10,16-21H,2-9,11-14H2,1H3/b15-10+/t16-,17-,18+,19+,20-,21?/m1/s1
InChIKeyQSCZVYPUADMFFW-MGMNWWMQSA-N
XLogP5.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The IUPAC name of (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one (CID 122497455) is (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one.
What is the SMILES notation for (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The canonical SMILES for (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is C/C(=C\C[C@H]1C(=O)C[C@H]2CCCC[C@@H]21)CC1C(=O)C[C@H]2CCCC[C@H]12.
What is the InChIKey of (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
The InChIKey is QSCZVYPUADMFFW-MGMNWWMQSA-N. The full InChI is InChI=1S/C23H34O2/c1-15(12-21-19-9-5-3-7-17(19)14-23(21)25)10-11-20-18-8-4-2-6-16(18)13-22(20)24/h10,16-21H,2-9,11-14H2,1H3/b15-10+/t16-,17-,18+,19+,20-,21?/m1/s1.
What are the key properties of (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one?
(1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one has a molecular weight of 342.52 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aS)-1-[(E)-4-[(3aR,7aS)-2-oxo-1,3,3a,4,5,6,7,7a-octahydroinden-1-yl]-3-methylbut-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroinden-2-one is sourced from PubChem (CID 122497455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).