(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal

C26H38O5 — CID 164627489

IUPAC(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
SMILESCO[C@H]1OC(=O)C=C1[C@H](O)C/C=C(/C=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H38O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(18-27)15-16-24(28)23-17-25(29)31-26(23)30-5/h9,11,13,15,17-18,24,26,28H,6-8,10,12,14,16H2,1-5H3/b20-11+,21-13+,22-15+/t24-,26+/m1/s1
InChIKeyYYXXCKGWMYRSCV-LPRLOQECSA-N
MW430.59 g/mol
LogP5.52
Rot. Bonds14

About (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal

(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal (PubChem CID 164627489) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal.

Molecular Properties

Compound Name(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
PubChem CID164627489
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
SMILESCO[C@H]1OC(=O)C=C1[C@H](O)C/C=C(/C=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H38O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(18-27)15-16-24(28)23-17-25(29)31-26(23)30-5/h9,11,13,15,17-18,24,26,28H,6-8,10,12,14,16H2,1-5H3/b20-11+,21-13+,22-15+/t24-,26+/m1/s1
InChIKeyYYXXCKGWMYRSCV-LPRLOQECSA-N
XLogP5.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal?
The IUPAC name of (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal (CID 164627489) is (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal.
What is the SMILES notation for (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal?
The canonical SMILES for (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal is CO[C@H]1OC(=O)C=C1[C@H](O)C/C=C(/C=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal?
The InChIKey is YYXXCKGWMYRSCV-LPRLOQECSA-N. The full InChI is InChI=1S/C26H38O5/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(18-27)15-16-24(28)23-17-25(29)31-26(23)30-5/h9,11,13,15,17-18,24,26,28H,6-8,10,12,14,16H2,1-5H3/b20-11+,21-13+,22-15+/t24-,26+/m1/s1.
What are the key properties of (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal?
(2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal has a molecular weight of 430.59 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,9E)-2-[(3R)-3-hydroxy-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]propylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal is sourced from PubChem (CID 164627489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).