1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone

C22H28O2 — CID 102578176

IUPAC1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC/C(=C1/C[C@]2(C(C)=O)C[C@H]1C(=C(C)C)[C@]2(C)O)c1ccccc1
InChIInChI=1S/C22H28O2/c1-6-17(16-10-8-7-9-11-16)18-12-22(15(4)23)13-19(18)20(14(2)3)21(22,5)24/h7-11,19,24H,6,12-13H2,1-5H3/b18-17+/t19-,21+,22-/m1/s1
InChIKeyKATRZYGJEHVQHQ-LONUYHSBSA-N
MW324.46 g/mol
LogP4.94
Rot. Bonds3

About 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone

1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 102578176) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID102578176
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone
SMILESCC/C(=C1/C[C@]2(C(C)=O)C[C@H]1C(=C(C)C)[C@]2(C)O)c1ccccc1
InChIInChI=1S/C22H28O2/c1-6-17(16-10-8-7-9-11-16)18-12-22(15(4)23)13-19(18)20(14(2)3)21(22,5)24/h7-11,19,24H,6,12-13H2,1-5H3/b18-17+/t19-,21+,22-/m1/s1
InChIKeyKATRZYGJEHVQHQ-LONUYHSBSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.94
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 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone (CID 102578176) is 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone is CC/C(=C1/C[C@]2(C(C)=O)C[C@H]1C(=C(C)C)[C@]2(C)O)c1ccccc1.
What is the InChIKey of 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is KATRZYGJEHVQHQ-LONUYHSBSA-N. The full InChI is InChI=1S/C22H28O2/c1-6-17(16-10-8-7-9-11-16)18-12-22(15(4)23)13-19(18)20(14(2)3)21(22,5)24/h7-11,19,24H,6,12-13H2,1-5H3/b18-17+/t19-,21+,22-/m1/s1.
What are the key properties of 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone?
1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 324.46 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R,5E)-2-hydroxy-2-methyl-5-(1-phenylpropylidene)-3-propan-2-ylidene-1-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 102578176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).