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

C22H24O4 — CID 139590668

IUPAC(1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
SMILESCC=CC=CC(O)=C1C(=O)[C@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@H]2c1ccccc1
InChIInChI=1S/C22H24O4/c1-4-5-7-12-17(23)18-16-13-15(14-10-8-6-9-11-14)21(2,19(18)24)20(25)22(16,3)26/h4-12,15-16,23,26H,13H2,1-3H3/t15-,16-,21+,22+/m0/s1
InChIKeyBYTNTFUMKVJFHV-RZTYQLBFSA-N
MW352.43 g/mol
LogP3.64
Rot. Bonds3

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

(1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione (PubChem CID 139590668) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione.

Molecular Properties

Compound Name(1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
PubChem CID139590668
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name(1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
SMILESCC=CC=CC(O)=C1C(=O)[C@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@H]2c1ccccc1
InChIInChI=1S/C22H24O4/c1-4-5-7-12-17(23)18-16-13-15(14-10-8-6-9-11-14)21(2,19(18)24)20(25)22(16,3)26/h4-12,15-16,23,26H,13H2,1-3H3/t15-,16-,21+,22+/m0/s1
InChIKeyBYTNTFUMKVJFHV-RZTYQLBFSA-N
XLogP3.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione?
The IUPAC name of (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione (CID 139590668) is (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione.
What is the SMILES notation for (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione?
The canonical SMILES for (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione is CC=CC=CC(O)=C1C(=O)[C@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@H]2c1ccccc1.
What is the InChIKey of (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione?
The InChIKey is BYTNTFUMKVJFHV-RZTYQLBFSA-N. The full InChI is InChI=1S/C22H24O4/c1-4-5-7-12-17(23)18-16-13-15(14-10-8-6-9-11-14)21(2,19(18)24)20(25)22(16,3)26/h4-12,15-16,23,26H,13H2,1-3H3/t15-,16-,21+,22+/m0/s1.
What are the key properties of (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione?
(1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione has a molecular weight of 352.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione is sourced from PubChem (CID 139590668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).