4-[2-(3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl)ethenyl]-2H-furan-5-one

C23H32O4 — CID 78123649

IUPAC4-[2-(3,3,6a,10b-tetramethyl-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=C1CCC2C3(C)COC(C)(C)OC3CCC2(C)C1C=CC1=CCOC1=O
InChIInChI=1S/C23H32O4/c1-15-6-9-18-22(4,17(15)8-7-16-11-13-25-20(16)24)12-10-19-23(18,5)14-26-21(2,3)27-19/h7-8,11,17-19H,1,6,9-10,12-14H2,2-5H3
InChIKeyAYAPNFCWKWGRDX-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.57
Rot. Bonds2

About 4-[2-(3,3,6a,10b-tetramethyl-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-[2-(3,3,6a,10b-tetramethyl-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 78123649) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-[2-(3,3,6a,10b-tetramethyl-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-[2-(3,3,6a,10b-tetramethyl-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 CID78123649
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name4-[2-(3,3,6a,10b-tetramethyl-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=C1CCC2C3(C)COC(C)(C)OC3CCC2(C)C1C=CC1=CCOC1=O
InChIInChI=1S/C23H32O4/c1-15-6-9-18-22(4,17(15)8-7-16-11-13-25-20(16)24)12-10-19-23(18,5)14-26-21(2,3)27-19/h7-8,11,17-19H,1,6,9-10,12-14H2,2-5H3
InChIKeyAYAPNFCWKWGRDX-UHFFFAOYSA-N
XLogP4.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(3,3,6a,10b-tetramethyl-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-[2-(3,3,6a,10b-tetramethyl-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-[2-(3,3,6a,10b-tetramethyl-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 78123649) is 4-[2-(3,3,6a,10b-tetramethyl-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-[2-(3,3,6a,10b-tetramethyl-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-[2-(3,3,6a,10b-tetramethyl-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=C1CCC2C3(C)COC(C)(C)OC3CCC2(C)C1C=CC1=CCOC1=O.
What is the InChIKey of 4-[2-(3,3,6a,10b-tetramethyl-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 AYAPNFCWKWGRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4/c1-15-6-9-18-22(4,17(15)8-7-16-11-13-25-20(16)24)12-10-19-23(18,5)14-26-21(2,3)27-19/h7-8,11,17-19H,1,6,9-10,12-14H2,2-5H3.
What are the key properties of 4-[2-(3,3,6a,10b-tetramethyl-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-[2-(3,3,6a,10b-tetramethyl-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 372.51 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3,6a,10b-tetramethyl-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 78123649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).