(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C25H36O2 — CID 146959621

About (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 146959621) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

• Compound Name: (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• PubChem CID: 146959621
• Molecular Formula: C25H36O2
• Molecular Weight: 368.56 g/mol
• Exact Mass: 368.27
• IUPAC Name: (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
• SMILES: CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)OCc1ccccc1
• InChI: InChI=1S/C25H36O2/c1-18(2)24(27-17-20-9-6-5-7-10-20)15-12-19(3)21-13-14-22-23(26)11-8-16-25(21,22)4/h5-7,9-10,12,15,18-19,21-22,24H,8,11,13-14,16-17H2,1-4H3/b15-12+/t19-,21-,22+,24-,25-/m1/s1
• InChIKey: AKIDOXXSFPKWIF-SYFIDZORSA-N
• XLogP: 6.21
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 146959621) is (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)OCc1ccccc1.

What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

The InChIKey is AKIDOXXSFPKWIF-SYFIDZORSA-N. The full InChI is InChI=1S/C25H36O2/c1-18(2)24(27-17-20-9-6-5-7-10-20)15-12-19(3)21-13-14-22-23(26)11-8-16-25(21,22)4/h5-7,9-10,12,15,18-19,21-22,24H,8,11,13-14,16-17H2,1-4H3/b15-12+/t19-,21-,22+,24-,25-/m1/s1.

What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?

(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 368.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-6-methyl-5-phenylmethoxyhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 146959621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).