1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone

C24H24O2 — CID 100952791

IUPAC1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H](C(=O)c2ccccc2)[C@H]2CCCC2=C1c1ccccc1
InChIInChI=1S/C24H24O2/c1-16(25)21-15-22(24(26)18-11-6-3-7-12-18)19-13-8-14-20(19)23(21)17-9-4-2-5-10-17/h2-7,9-12,19,21-22H,8,13-15H2,1H3/t19-,21-,22+/m0/s1
InChIKeyPLHBXGJNIPQWTP-ILWGZMRPSA-N
MW344.45 g/mol
LogP5.35
Rot. Bonds4

About 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone

1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone (PubChem CID 100952791) has the molecular formula C24H24O2 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone.

Molecular Properties

Compound Name1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone
PubChem CID100952791
Molecular FormulaC24H24O2
Molecular Weight344.45 g/mol
Exact Mass344.18
IUPAC Name1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H](C(=O)c2ccccc2)[C@H]2CCCC2=C1c1ccccc1
InChIInChI=1S/C24H24O2/c1-16(25)21-15-22(24(26)18-11-6-3-7-12-18)19-13-8-14-20(19)23(21)17-9-4-2-5-10-17/h2-7,9-12,19,21-22H,8,13-15H2,1H3/t19-,21-,22+/m0/s1
InChIKeyPLHBXGJNIPQWTP-ILWGZMRPSA-N
XLogP5.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone?
The IUPAC name of 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone (CID 100952791) is 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone.
What is the SMILES notation for 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone?
The canonical SMILES for 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone is CC(=O)[C@@H]1C[C@@H](C(=O)c2ccccc2)[C@H]2CCCC2=C1c1ccccc1.
What is the InChIKey of 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone?
The InChIKey is PLHBXGJNIPQWTP-ILWGZMRPSA-N. The full InChI is InChI=1S/C24H24O2/c1-16(25)21-15-22(24(26)18-11-6-3-7-12-18)19-13-8-14-20(19)23(21)17-9-4-2-5-10-17/h2-7,9-12,19,21-22H,8,13-15H2,1H3/t19-,21-,22+/m0/s1.
What are the key properties of 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone?
1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone has a molecular weight of 344.45 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone is sourced from PubChem (CID 100952791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).