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

C17H16O3 — CID 11149846

IUPAC(3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESC=C[C@H]1C[C@@H](/C=C/c2ccccc2)[C@H]2C(=O)OC(=O)[C@H]21
InChIInChI=1S/C17H16O3/c1-2-12-10-13(9-8-11-6-4-3-5-7-11)15-14(12)16(18)20-17(15)19/h2-9,12-15H,1,10H2/b9-8+/t12-,13+,14-,15+/m0/s1
InChIKeyVUAQHSKITUWVHQ-ZIEIFPJYSA-N
MW268.31 g/mol
LogP2.84
Rot. Bonds3

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

(3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (PubChem CID 11149846) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
PubChem CID11149846
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESC=C[C@H]1C[C@@H](/C=C/c2ccccc2)[C@H]2C(=O)OC(=O)[C@H]21
InChIInChI=1S/C17H16O3/c1-2-12-10-13(9-8-11-6-4-3-5-7-11)15-14(12)16(18)20-17(15)19/h2-9,12-15H,1,10H2/b9-8+/t12-,13+,14-,15+/m0/s1
InChIKeyVUAQHSKITUWVHQ-ZIEIFPJYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.84
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 (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-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
(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
(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
4,7-Diphenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 140780
2-Benzylsuccinic anhydride, (S)-
CID 57019232
2,3-Dibenzylbutyrolactone
CID 14546897
1-(4-Methylphenyl)-7-phenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 347910
5-Phenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 236033

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The IUPAC name of (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (CID 11149846) is (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.
What is the SMILES notation for (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is C=C[C@H]1C[C@@H](/C=C/c2ccccc2)[C@H]2C(=O)OC(=O)[C@H]21.
What is the InChIKey of (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The InChIKey is VUAQHSKITUWVHQ-ZIEIFPJYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-12-10-13(9-8-11-6-4-3-5-7-11)15-14(12)16(18)20-17(15)19/h2-9,12-15H,1,10H2/b9-8+/t12-,13+,14-,15+/m0/s1.
What are the key properties of (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
(3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione has a molecular weight of 268.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 11149846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).