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

C19H22O5 — CID 155903264

IUPAC(2R,4S,6E,8E,10E)-1-(4-hydroxy-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)=C1O
InChIInChI=1S/C19H22O5/c1-5-6-7-8-9-10-15(20)12(2)11-13(3)17(21)16-18(22)14(4)24-19(16)23/h5-10,12-13,22H,4,11H2,1-3H3/b6-5+,8-7+,10-9+/t12-,13+/m0/s1
InChIKeyIHDUVTNKEYLVTO-NLJBVMSWSA-N
MW330.38 g/mol
LogP3.36
Rot. Bonds8

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

(2R,4S,6E,8E,10E)-1-(4-hydroxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione (PubChem CID 155903264) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2R,4S,6E,8E,10E)-1-(4-hydroxy-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-hydroxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione
PubChem CID155903264
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(2R,4S,6E,8E,10E)-1-(4-hydroxy-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)=C1O
InChIInChI=1S/C19H22O5/c1-5-6-7-8-9-10-15(20)12(2)11-13(3)17(21)16-18(22)14(4)24-19(16)23/h5-10,12-13,22H,4,11H2,1-3H3/b6-5+,8-7+,10-9+/t12-,13+/m0/s1
InChIKeyIHDUVTNKEYLVTO-NLJBVMSWSA-N
XLogP3.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
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-hydroxy-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-hydroxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione (CID 155903264) is (2R,4S,6E,8E,10E)-1-(4-hydroxy-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-hydroxy-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-hydroxy-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)=C1O.
What is the InChIKey of (2R,4S,6E,8E,10E)-1-(4-hydroxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione?
The InChIKey is IHDUVTNKEYLVTO-NLJBVMSWSA-N. The full InChI is InChI=1S/C19H22O5/c1-5-6-7-8-9-10-15(20)12(2)11-13(3)17(21)16-18(22)14(4)24-19(16)23/h5-10,12-13,22H,4,11H2,1-3H3/b6-5+,8-7+,10-9+/t12-,13+/m0/s1.
What are the key properties of (2R,4S,6E,8E,10E)-1-(4-hydroxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione?
(2R,4S,6E,8E,10E)-1-(4-hydroxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione has a molecular weight of 330.38 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6E,8E,10E)-1-(4-hydroxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione is sourced from PubChem (CID 155903264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).