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

C16H22O3 — CID 11265502

IUPAC(3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESC=C[C@@H]1C[C@H](/C=C/CCCCC)[C@@H]2C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C16H22O3/c1-3-5-6-7-8-9-12-10-11(4-2)13-14(12)16(18)19-15(13)17/h4,8-9,11-14H,2-3,5-7,10H2,1H3/b9-8+/t11-,12+,13-,14+/m1/s1
InChIKeyIRTFXGSDQQICPA-HLYWPPSTSA-N
MW262.35 g/mol
LogP3.26
Rot. Bonds6

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

(3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (PubChem CID 11265502) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
PubChem CID11265502
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESC=C[C@@H]1C[C@H](/C=C/CCCCC)[C@@H]2C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C16H22O3/c1-3-5-6-7-8-9-12-10-11(4-2)13-14(12)16(18)19-15(13)17/h4,8-9,11-14H,2-3,5-7,10H2,1H3/b9-8+/t11-,12+,13-,14+/m1/s1
InChIKeyIRTFXGSDQQICPA-HLYWPPSTSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-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)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The IUPAC name of (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (CID 11265502) is (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-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)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is C=C[C@@H]1C[C@H](/C=C/CCCCC)[C@@H]2C(=O)OC(=O)[C@@H]21.
What is the InChIKey of (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The InChIKey is IRTFXGSDQQICPA-HLYWPPSTSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-6-7-8-9-12-10-11(4-2)13-14(12)16(18)19-15(13)17/h4,8-9,11-14H,2-3,5-7,10H2,1H3/b9-8+/t11-,12+,13-,14+/m1/s1.
What are the key properties of (3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
(3aS,4R,6S,6aR)-6-ethenyl-4-[(E)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione has a molecular weight of 262.35 g/mol, XLogP of 3.26, 6 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)-hept-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 11265502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).