(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one

C24H38O5 — CID 162868592

IUPAC(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
SMILESCCCCCCCCCCCCCCC[C@@]1(O)CC(=O)c2c(O)cc(O)cc2O1
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/h16-17,25-26,28H,2-15,18H2,1H3/t24-/m0/s1
InChIKeyBXVKGAYNRHTEHG-DEOSSOPVSA-N
MW406.56 g/mol
LogP6.23
Rot. Bonds14

About (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one

(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one (PubChem CID 162868592) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one.

Molecular Properties

Compound Name(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
PubChem CID162868592
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
SMILESCCCCCCCCCCCCCCC[C@@]1(O)CC(=O)c2c(O)cc(O)cc2O1
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/h16-17,25-26,28H,2-15,18H2,1H3/t24-/m0/s1
InChIKeyBXVKGAYNRHTEHG-DEOSSOPVSA-N
XLogP6.23
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid
CID 162961282
5,7-dihydroxy-2-(4-hydroxyphenyl)-2-[(E)-pent-1-enyl]-3H-chromen-4-one
CID 171393850
(2R)-5,7-dihydroxy-2-methyl-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 122226368
2-(dichloromethyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one
CID 129013800
3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one
CID 135563709
1-hexadecyl-2,2,6-trihydroxy-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141144955
1-decyl-2,6-dihydroxy-2-octyl-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
CID 141301613
benzene;5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 143992142
5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
CID 102520719
2-heptyl-2-phenyl-3H-chromen-4-one
CID 174261212
2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 91715643

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one?
The IUPAC name of (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one (CID 162868592) is (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one.
What is the SMILES notation for (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one?
The canonical SMILES for (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one is CCCCCCCCCCCCCCC[C@@]1(O)CC(=O)c2c(O)cc(O)cc2O1.
What is the InChIKey of (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one?
The InChIKey is BXVKGAYNRHTEHG-DEOSSOPVSA-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/h16-17,25-26,28H,2-15,18H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one?
(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one has a molecular weight of 406.56 g/mol, XLogP of 6.23, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one is sourced from PubChem (CID 162868592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).