4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one

C25H30O5 — CID 71712739

IUPAC4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one
SMILESC=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccco4)O[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C25H30O5/c1-16-6-9-20-24(2,18(16)8-7-17-11-14-28-22(17)26)12-10-21-25(20,3)15-29-23(30-21)19-5-4-13-27-19/h4-5,7-8,11,13,18,20-21,23H,1,6,9-10,12,14-15H2,2-3H3/b8-7+/t18-,20+,21-,23-,24+,25+/m1/s1
InChIKeyOHAQEMJSPAYWAZ-ALUMOARASA-N
MW410.51 g/mol
LogP5.12
Rot. Bonds3

About 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one

4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one (PubChem CID 71712739) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one
PubChem CID71712739
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one
SMILESC=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccco4)O[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C25H30O5/c1-16-6-9-20-24(2,18(16)8-7-17-11-14-28-22(17)26)12-10-21-25(20,3)15-29-23(30-21)19-5-4-13-27-19/h4-5,7-8,11,13,18,20-21,23H,1,6,9-10,12,14-15H2,2-3H3/b8-7+/t18-,20+,21-,23-,24+,25+/m1/s1
InChIKeyOHAQEMJSPAYWAZ-ALUMOARASA-N
XLogP5.12
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one?
The IUPAC name of 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one (CID 71712739) is 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one?
The canonical SMILES for 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one is C=C1CC[C@@H]2[C@]3(C)CO[C@@H](c4ccco4)O[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one?
The InChIKey is OHAQEMJSPAYWAZ-ALUMOARASA-N. The full InChI is InChI=1S/C25H30O5/c1-16-6-9-20-24(2,18(16)8-7-17-11-14-28-22(17)26)12-10-21-25(20,3)15-29-23(30-21)19-5-4-13-27-19/h4-5,7-8,11,13,18,20-21,23H,1,6,9-10,12,14-15H2,2-3H3/b8-7+/t18-,20+,21-,23-,24+,25+/m1/s1.
What are the key properties of 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one?
4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one has a molecular weight of 410.51 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one is sourced from PubChem (CID 71712739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).