(2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal

C25H28O4 — CID 14104260

IUPAC(2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal
SMILESC=C[C@]1(C)C[C@H](/C=C(\C)CC/C=C(\C)C=O)Oc2oc3cccc(C)c3c(=O)c21
InChIInChI=1S/C25H28O4/c1-6-25(5)14-19(13-16(2)9-7-10-17(3)15-26)28-24-22(25)23(27)21-18(4)11-8-12-20(21)29-24/h6,8,10-13,15,19H,1,7,9,14H2,2-5H3/b16-13+,17-10+/t19-,25+/m0/s1
InChIKeyGBIHCVINTFQKQS-ZZPPWLRRSA-N
MW392.50 g/mol
LogP5.57
Rot. Bonds6

About (2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal

(2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal (PubChem CID 14104260) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal
PubChem CID14104260
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal
SMILESC=C[C@]1(C)C[C@H](/C=C(\C)CC/C=C(\C)C=O)Oc2oc3cccc(C)c3c(=O)c21
InChIInChI=1S/C25H28O4/c1-6-25(5)14-19(13-16(2)9-7-10-17(3)15-26)28-24-22(25)23(27)21-18(4)11-8-12-20(21)29-24/h6,8,10-13,15,19H,1,7,9,14H2,2-5H3/b16-13+,17-10+/t19-,25+/m0/s1
InChIKeyGBIHCVINTFQKQS-ZZPPWLRRSA-N
XLogP5.57
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal?
The IUPAC name of (2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal (CID 14104260) is (2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal.
What is the SMILES notation for (2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal?
The canonical SMILES for (2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal is C=C[C@]1(C)C[C@H](/C=C(\C)CC/C=C(\C)C=O)Oc2oc3cccc(C)c3c(=O)c21.
What is the InChIKey of (2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal?
The InChIKey is GBIHCVINTFQKQS-ZZPPWLRRSA-N. The full InChI is InChI=1S/C25H28O4/c1-6-25(5)14-19(13-16(2)9-7-10-17(3)15-26)28-24-22(25)23(27)21-18(4)11-8-12-20(21)29-24/h6,8,10-13,15,19H,1,7,9,14H2,2-5H3/b16-13+,17-10+/t19-,25+/m0/s1.
What are the key properties of (2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal?
(2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal has a molecular weight of 392.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-7-[(2R,4S)-4-ethenyl-4,6-dimethyl-5-oxo-2,3-dihydropyrano[2,3-b]chromen-2-yl]-2,6-dimethylhepta-2,6-dienal is sourced from PubChem (CID 14104260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).