(2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione

C20H24O5 — CID 11544716

IUPAC(2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione
SMILESC=C1OC(=O)C(C(=O)[C@H](C)C[C@H](C)C(=O)/C=C/C=C/C=C/C)=C1OC
InChIInChI=1S/C20H24O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h6-11,13-14H,4,12H2,1-3,5H3/b7-6+,9-8+,11-10+/t13-,14+/m0/s1
InChIKeyDWDVLBRQUCLSIZ-JKCIQWBTSA-N
MW344.41 g/mol
LogP3.45
Rot. Bonds9

About (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione

(2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione (PubChem CID 11544716) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione.

Molecular Properties

Compound Name(2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione
PubChem CID11544716
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione
SMILESC=C1OC(=O)C(C(=O)[C@H](C)C[C@H](C)C(=O)/C=C/C=C/C=C/C)=C1OC
InChIInChI=1S/C20H24O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h6-11,13-14H,4,12H2,1-3,5H3/b7-6+,9-8+,11-10+/t13-,14+/m0/s1
InChIKeyDWDVLBRQUCLSIZ-JKCIQWBTSA-N
XLogP3.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione?
The IUPAC name of (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione (CID 11544716) is (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione.
What is the SMILES notation for (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione?
The canonical SMILES for (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione is C=C1OC(=O)C(C(=O)[C@H](C)C[C@H](C)C(=O)/C=C/C=C/C=C/C)=C1OC.
What is the InChIKey of (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione?
The InChIKey is DWDVLBRQUCLSIZ-JKCIQWBTSA-N. The full InChI is InChI=1S/C20H24O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h6-11,13-14H,4,12H2,1-3,5H3/b7-6+,9-8+,11-10+/t13-,14+/m0/s1.
What are the key properties of (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione?
(2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione has a molecular weight of 344.41 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione is sourced from PubChem (CID 11544716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).