2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one

C24H38O5 — CID 166632404

IUPAC2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one
SMILESCCCC/C=C/CCCCCCCCCC1(O)CC(=O)C2=C(O)CC(O)C=C2O1
InChIInChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)18-21(27)23-20(26)16-19(25)17-22(23)29-24/h5-6,17,19,25-26,28H,2-4,7-16,18H2,1H3/b6-5+
InChIKeyBWZGGBYPNWDEHD-AATRIKPKSA-N
MW406.56 g/mol
LogP5.38
Rot. Bonds13

About 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one

2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one (PubChem CID 166632404) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one.

Molecular Properties

Compound Name2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one
PubChem CID166632404
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one
SMILESCCCC/C=C/CCCCCCCCCC1(O)CC(=O)C2=C(O)CC(O)C=C2O1
InChIInChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)18-21(27)23-20(26)16-19(25)17-22(23)29-24/h5-6,17,19,25-26,28H,2-4,7-16,18H2,1H3/b6-5+
InChIKeyBWZGGBYPNWDEHD-AATRIKPKSA-N
XLogP5.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one?
The IUPAC name of 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one (CID 166632404) is 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one.
What is the SMILES notation for 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one?
The canonical SMILES for 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one is CCCC/C=C/CCCCCCCCCC1(O)CC(=O)C2=C(O)CC(O)C=C2O1.
What is the InChIKey of 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one?
The InChIKey is BWZGGBYPNWDEHD-AATRIKPKSA-N. The full InChI is InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)18-21(27)23-20(26)16-19(25)17-22(23)29-24/h5-6,17,19,25-26,28H,2-4,7-16,18H2,1H3/b6-5+.
What are the key properties of 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one?
2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one has a molecular weight of 406.56 g/mol, XLogP of 5.38, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trihydroxy-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one is sourced from PubChem (CID 166632404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).