2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol

C23H34O4 — CID 171347162

IUPAC2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol
SMILESCOc1cc(C)c(O)c2c1C=CC(C)(CC/C=C(\C)CCCC(C)(C)O)O2
InChIInChI=1S/C23H34O4/c1-16(9-7-12-22(3,4)25)10-8-13-23(5)14-11-18-19(26-6)15-17(2)20(24)21(18)27-23/h10-11,14-15,24-25H,7-9,12-13H2,1-6H3/b16-10+
InChIKeyFCMMQSOZMWFQLS-MHWRWJLKSA-N
MW374.52 g/mol
LogP5.54
Rot. Bonds8

About 2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol

2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol (PubChem CID 171347162) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol.

Molecular Properties

Compound Name2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol
PubChem CID171347162
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol
SMILESCOc1cc(C)c(O)c2c1C=CC(C)(CC/C=C(\C)CCCC(C)(C)O)O2
InChIInChI=1S/C23H34O4/c1-16(9-7-12-22(3,4)25)10-8-13-23(5)14-11-18-19(26-6)15-17(2)20(24)21(18)27-23/h10-11,14-15,24-25H,7-9,12-13H2,1-6H3/b16-10+
InChIKeyFCMMQSOZMWFQLS-MHWRWJLKSA-N
XLogP5.54
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.54
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-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol?
The IUPAC name of 2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol (CID 171347162) is 2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol.
What is the SMILES notation for 2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol?
The canonical SMILES for 2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol is COc1cc(C)c(O)c2c1C=CC(C)(CC/C=C(\C)CCCC(C)(C)O)O2.
What is the InChIKey of 2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol?
The InChIKey is FCMMQSOZMWFQLS-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H34O4/c1-16(9-7-12-22(3,4)25)10-8-13-23(5)14-11-18-19(26-6)15-17(2)20(24)21(18)27-23/h10-11,14-15,24-25H,7-9,12-13H2,1-6H3/b16-10+.
What are the key properties of 2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol?
2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol has a molecular weight of 374.52 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol is sourced from PubChem (CID 171347162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).