(3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione

C19H20O3 — CID 134943339

IUPAC(3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione
SMILESC=C[C@@H]1C[C@H](/C=C/c2ccccc2)[C@]2(C)C(=O)OC(=O)[C@]12C
InChIInChI=1S/C19H20O3/c1-4-14-12-15(11-10-13-8-6-5-7-9-13)19(3)17(21)22-16(20)18(14,19)2/h4-11,14-15H,1,12H2,2-3H3/b11-10+/t14-,15+,18+,19-/m1/s1
InChIKeyOQTFSWLKCXIFRG-DUHZEGMKSA-N
MW296.37 g/mol
LogP3.62
Rot. Bonds3

About (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione

(3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione (PubChem CID 134943339) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione
PubChem CID134943339
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione
SMILESC=C[C@@H]1C[C@H](/C=C/c2ccccc2)[C@]2(C)C(=O)OC(=O)[C@]12C
InChIInChI=1S/C19H20O3/c1-4-14-12-15(11-10-13-8-6-5-7-9-13)19(3)17(21)22-16(20)18(14,19)2/h4-11,14-15H,1,12H2,2-3H3/b11-10+/t14-,15+,18+,19-/m1/s1
InChIKeyOQTFSWLKCXIFRG-DUHZEGMKSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione with MolForge

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Related Compounds

(3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449319
4-Cyclohexene-1,2-dicarboxylic anhydride, 3-phenyl-
CID 98115
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220
(3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449320
2-Benzylsuccinic anhydride, DL-
CID 3830286
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
(1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylic acid
CID 24982159
3-Methyl-3-phenyloxolane-2,5-dione
CID 4962834
Alpha-benzyl-alpha-methyl-gamma-butyrolactone
CID 12869508
Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800
2-Benzylsuccinic anhydride, (S)-
CID 57019232

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione?
The IUPAC name of (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione (CID 134943339) is (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione.
What is the SMILES notation for (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione is C=C[C@@H]1C[C@H](/C=C/c2ccccc2)[C@]2(C)C(=O)OC(=O)[C@]12C.
What is the InChIKey of (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione?
The InChIKey is OQTFSWLKCXIFRG-DUHZEGMKSA-N. The full InChI is InChI=1S/C19H20O3/c1-4-14-12-15(11-10-13-8-6-5-7-9-13)19(3)17(21)22-16(20)18(14,19)2/h4-11,14-15H,1,12H2,2-3H3/b11-10+/t14-,15+,18+,19-/m1/s1.
What are the key properties of (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione?
(3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione has a molecular weight of 296.37 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aR)-6-ethenyl-3a,6a-dimethyl-4-[(E)-2-phenylethenyl]-5,6-dihydro-4H-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 134943339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).