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

C17H16O3 — CID 15942566

IUPAC(3aS,4R,6S,6aR)-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+/m1/s1
InChIKeyVUAQHSKITUWVHQ-GUHCUIIYSA-N
MW268.31 g/mol
LogP2.84
Rot. Bonds3

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

(3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (PubChem CID 15942566) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
PubChem CID15942566
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(3aS,4R,6S,6aR)-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+/m1/s1
InChIKeyVUAQHSKITUWVHQ-GUHCUIIYSA-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 (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The IUPAC name of (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (CID 15942566) is (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.
What is the SMILES notation for (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for (3aS,4R,6S,6aR)-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 (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The InChIKey is VUAQHSKITUWVHQ-GUHCUIIYSA-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+/m1/s1.
What are the key properties of (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
(3aS,4R,6S,6aR)-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 (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 15942566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).