[(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate

C16H20O5 — CID 121277029

IUPAC[(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate
SMILESC=C[C@H]1C[C@@H](/C=C\COC(C)=O)[C@@]2(C)C(=O)OC(=O)[C@@]12C
InChIInChI=1S/C16H20O5/c1-5-11-9-12(7-6-8-20-10(2)17)16(4)14(19)21-13(18)15(11,16)3/h5-7,11-12H,1,8-9H2,2-4H3/b7-6-/t11-,12+,15+,16-/m0/s1
InChIKeyCFSSVZBGDGQTNZ-GHJBTPDOSA-N
MW292.33 g/mol
LogP2.02
Rot. Bonds4

About [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate

[(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate (PubChem CID 121277029) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate
PubChem CID121277029
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate
SMILESC=C[C@H]1C[C@@H](/C=C\COC(C)=O)[C@@]2(C)C(=O)OC(=O)[C@@]12C
InChIInChI=1S/C16H20O5/c1-5-11-9-12(7-6-8-20-10(2)17)16(4)14(19)21-13(18)15(11,16)3/h5-7,11-12H,1,8-9H2,2-4H3/b7-6-/t11-,12+,15+,16-/m0/s1
InChIKeyCFSSVZBGDGQTNZ-GHJBTPDOSA-N
XLogP2.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate?
The IUPAC name of [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate (CID 121277029) is [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate?
The canonical SMILES for [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate is C=C[C@H]1C[C@@H](/C=C\COC(C)=O)[C@@]2(C)C(=O)OC(=O)[C@@]12C.
What is the InChIKey of [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate?
The InChIKey is CFSSVZBGDGQTNZ-GHJBTPDOSA-N. The full InChI is InChI=1S/C16H20O5/c1-5-11-9-12(7-6-8-20-10(2)17)16(4)14(19)21-13(18)15(11,16)3/h5-7,11-12H,1,8-9H2,2-4H3/b7-6-/t11-,12+,15+,16-/m0/s1.
What are the key properties of [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate?
[(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate has a molecular weight of 292.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(3aR,4S,6R,6aS)-6-ethenyl-3a,6a-dimethyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]furan-4-yl]prop-2-enyl] acetate is sourced from PubChem (CID 121277029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).