6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione

C26H36O4 — CID 5318203

IUPAC6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione
SMILESCC(C)=CCC/C(C)=C/CC1(C)C(=O)C2=C(OC(C)CC2=O)C(CC=C(C)C)=C1O
InChIInChI=1S/C26H36O4/c1-16(2)9-8-10-18(5)13-14-26(7)24(28)20(12-11-17(3)4)23-22(25(26)29)21(27)15-19(6)30-23/h9,11,13,19,28H,8,10,12,14-15H2,1-7H3/b18-13+
InChIKeyXYPURYKXTVOYPQ-QGOAFFKASA-N
MW412.57 g/mol
LogP6.46
Rot. Bonds7

About 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione

6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione (PubChem CID 5318203) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione.

Molecular Properties

Compound Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione
PubChem CID5318203
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione
SMILESCC(C)=CCC/C(C)=C/CC1(C)C(=O)C2=C(OC(C)CC2=O)C(CC=C(C)C)=C1O
InChIInChI=1S/C26H36O4/c1-16(2)9-8-10-18(5)13-14-26(7)24(28)20(12-11-17(3)4)23-22(25(26)29)21(27)15-19(6)30-23/h9,11,13,19,28H,8,10,12,14-15H2,1-7H3/b18-13+
InChIKeyXYPURYKXTVOYPQ-QGOAFFKASA-N
XLogP6.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione?
The IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione (CID 5318203) is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione.
What is the SMILES notation for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione?
The canonical SMILES for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione is CC(C)=CCC/C(C)=C/CC1(C)C(=O)C2=C(OC(C)CC2=O)C(CC=C(C)C)=C1O.
What is the InChIKey of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione?
The InChIKey is XYPURYKXTVOYPQ-QGOAFFKASA-N. The full InChI is InChI=1S/C26H36O4/c1-16(2)9-8-10-18(5)13-14-26(7)24(28)20(12-11-17(3)4)23-22(25(26)29)21(27)15-19(6)30-23/h9,11,13,19,28H,8,10,12,14-15H2,1-7H3/b18-13+.
What are the key properties of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione?
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione has a molecular weight of 412.57 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromene-4,5-dione is sourced from PubChem (CID 5318203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).