[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone

C24H30O2 — CID 101198515

IUPAC[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C(=O)[C@@H]1[C@@H](c3ccccc3)[C@@H]3C=C[C@H]1C3)C2
InChIInChI=1S/C24H30O2/c1-22(2)18-11-12-23(22,3)24(26,14-18)21(25)20-17-10-9-16(13-17)19(20)15-7-5-4-6-8-15/h4-10,16-20,26H,11-14H2,1-3H3/t16-,17+,18-,19+,20+,23-,24+/m1/s1
InChIKeyJLQJGPWYHQGQTE-REBJYWLASA-N
MW350.50 g/mol
LogP4.74
Rot. Bonds3

About [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone

[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone (PubChem CID 101198515) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone.

Molecular Properties

Compound Name[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
PubChem CID101198515
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C(=O)[C@@H]1[C@@H](c3ccccc3)[C@@H]3C=C[C@H]1C3)C2
InChIInChI=1S/C24H30O2/c1-22(2)18-11-12-23(22,3)24(26,14-18)21(25)20-17-10-9-16(13-17)19(20)15-7-5-4-6-8-15/h4-10,16-20,26H,11-14H2,1-3H3/t16-,17+,18-,19+,20+,23-,24+/m1/s1
InChIKeyJLQJGPWYHQGQTE-REBJYWLASA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.74
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 [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The IUPAC name of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone (CID 101198515) is [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone.
What is the SMILES notation for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The canonical SMILES for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone is CC1(C)[C@@H]2CC[C@@]1(C)[C@@](O)(C(=O)[C@@H]1[C@@H](c3ccccc3)[C@@H]3C=C[C@H]1C3)C2.
What is the InChIKey of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
The InChIKey is JLQJGPWYHQGQTE-REBJYWLASA-N. The full InChI is InChI=1S/C24H30O2/c1-22(2)18-11-12-23(22,3)24(26,14-18)21(25)20-17-10-9-16(13-17)19(20)15-7-5-4-6-8-15/h4-10,16-20,26H,11-14H2,1-3H3/t16-,17+,18-,19+,20+,23-,24+/m1/s1.
What are the key properties of [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone?
[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone has a molecular weight of 350.50 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone is sourced from PubChem (CID 101198515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).