(1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione

C22H24O5 — CID 139590669

IUPAC(1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
SMILESC[C@]12C(=O)C(=C(O)C=CC=CCO)[C@H](C[C@H]1c1ccccc1)[C@@](C)(O)C2=O
InChIInChI=1S/C22H24O5/c1-21-15(14-9-5-3-6-10-14)13-16(22(2,27)20(21)26)18(19(21)25)17(24)11-7-4-8-12-23/h3-11,15-16,23-24,27H,12-13H2,1-2H3/t15-,16-,21+,22+/m0/s1
InChIKeyZUBZPOISGUHSQT-RZTYQLBFSA-N
MW368.43 g/mol
LogP2.62
Rot. Bonds4

About (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione

(1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione (PubChem CID 139590669) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione.

Molecular Properties

Compound Name(1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
PubChem CID139590669
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
SMILESC[C@]12C(=O)C(=C(O)C=CC=CCO)[C@H](C[C@H]1c1ccccc1)[C@@](C)(O)C2=O
InChIInChI=1S/C22H24O5/c1-21-15(14-9-5-3-6-10-14)13-16(22(2,27)20(21)26)18(19(21)25)17(24)11-7-4-8-12-23/h3-11,15-16,23-24,27H,12-13H2,1-2H3/t15-,16-,21+,22+/m0/s1
InChIKeyZUBZPOISGUHSQT-RZTYQLBFSA-N
XLogP2.62
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione?
The IUPAC name of (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione (CID 139590669) is (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione.
What is the SMILES notation for (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione?
The canonical SMILES for (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione is C[C@]12C(=O)C(=C(O)C=CC=CCO)[C@H](C[C@H]1c1ccccc1)[C@@](C)(O)C2=O.
What is the InChIKey of (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione?
The InChIKey is ZUBZPOISGUHSQT-RZTYQLBFSA-N. The full InChI is InChI=1S/C22H24O5/c1-21-15(14-9-5-3-6-10-14)13-16(22(2,27)20(21)26)18(19(21)25)17(24)11-7-4-8-12-23/h3-11,15-16,23-24,27H,12-13H2,1-2H3/t15-,16-,21+,22+/m0/s1.
What are the key properties of (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione?
(1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione has a molecular weight of 368.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S)-5-(1,6-dihydroxyhexa-2,4-dienylidene)-3-hydroxy-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione is sourced from PubChem (CID 139590669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).