2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol

C50H58O4 — CID 162667599

IUPAC2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol
SMILESCC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c(-c3c4c(c5ccccc5c3O)OC(C)(CC/C=C(\C)CCC=C(C)C)C=C4)c(O)c3ccccc3c2O1
InChIInChI=1S/C50H58O4/c1-33(2)17-13-19-35(5)21-15-29-49(7)31-27-41-43(45(51)37-23-9-11-25-39(37)47(41)53-49)44-42-28-32-50(8,30-16-22-36(6)20-14-18-34(3)4)54-48(42)40-26-12-10-24-38(40)46(44)52/h9-12,17-18,21-28,31-32,51-52H,13-16,19-20,29-30H2,1-8H3/b35-21+,36-22+
InChIKeyRDQOOZOSOQUKJT-JTOYJDTJSA-N
MW723.01 g/mol
LogP14.35
Rot. Bonds13

About 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol

2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol (PubChem CID 162667599) has the molecular formula C50H58O4 and a molecular weight of 723.01 g/mol. Its IUPAC name is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol.

Molecular Properties

Compound Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol
PubChem CID162667599
Molecular FormulaC50H58O4
Molecular Weight723.01 g/mol
Exact Mass722.43
IUPAC Name2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol
SMILESCC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c(-c3c4c(c5ccccc5c3O)OC(C)(CC/C=C(\C)CCC=C(C)C)C=C4)c(O)c3ccccc3c2O1
InChIInChI=1S/C50H58O4/c1-33(2)17-13-19-35(5)21-15-29-49(7)31-27-41-43(45(51)37-23-9-11-25-39(37)47(41)53-49)44-42-28-32-50(8,30-16-22-36(6)20-14-18-34(3)4)54-48(42)40-26-12-10-24-38(40)46(44)52/h9-12,17-18,21-28,31-32,51-52H,13-16,19-20,29-30H2,1-8H3/b35-21+,36-22+
InChIKeyRDQOOZOSOQUKJT-JTOYJDTJSA-N
XLogP14.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.01
LogP ≤ 514.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol?
The IUPAC name of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol (CID 162667599) is 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol.
What is the SMILES notation for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol?
The canonical SMILES for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol is CC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c(-c3c4c(c5ccccc5c3O)OC(C)(CC/C=C(\C)CCC=C(C)C)C=C4)c(O)c3ccccc3c2O1.
What is the InChIKey of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol?
The InChIKey is RDQOOZOSOQUKJT-JTOYJDTJSA-N. The full InChI is InChI=1S/C50H58O4/c1-33(2)17-13-19-35(5)21-15-29-49(7)31-27-41-43(45(51)37-23-9-11-25-39(37)47(41)53-49)44-42-28-32-50(8,30-16-22-36(6)20-14-18-34(3)4)54-48(42)40-26-12-10-24-38(40)46(44)52/h9-12,17-18,21-28,31-32,51-52H,13-16,19-20,29-30H2,1-8H3/b35-21+,36-22+.
What are the key properties of 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol?
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol has a molecular weight of 723.01 g/mol, XLogP of 14.35, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-[2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-2-methylbenzo[h]chromen-5-yl]-2-methylbenzo[h]chromen-6-ol is sourced from PubChem (CID 162667599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).