2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid

C24H28O8 — CID 162961282

IUPAC2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid
SMILESCCCCCCCc1cc(O)cc2c1C(=O)C[C@@](O)(Cc1cc(O)cc(O)c1C(=O)O)O2
InChIInChI=1S/C24H28O8/c1-2-3-4-5-6-7-14-8-17(26)11-20-21(14)19(28)13-24(31,32-20)12-15-9-16(25)10-18(27)22(15)23(29)30/h8-11,25-27,31H,2-7,12-13H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyXXMBNHLTODQCTD-XMMPIXPASA-N
MW444.48 g/mol
LogP3.91
Rot. Bonds9

About 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid

2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid (PubChem CID 162961282) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid
PubChem CID162961282
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid
SMILESCCCCCCCc1cc(O)cc2c1C(=O)C[C@@](O)(Cc1cc(O)cc(O)c1C(=O)O)O2
InChIInChI=1S/C24H28O8/c1-2-3-4-5-6-7-14-8-17(26)11-20-21(14)19(28)13-24(31,32-20)12-15-9-16(25)10-18(27)22(15)23(29)30/h8-11,25-27,31H,2-7,12-13H2,1H3,(H,29,30)/t24-/m1/s1
InChIKeyXXMBNHLTODQCTD-XMMPIXPASA-N
XLogP3.91
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2,5,7-trihydroxy-2-pentadecyl-3H-chromen-4-one
CID 162868592
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
5-(fluoromethyl)-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
CID 102520719
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
5-benzyl-2,7-dihydroxy-2-[(4-hydroxy-6-oxopyran-2-yl)methyl]-3H-chromen-4-one
CID 102423082
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698
carbonic acid;bis(2-nonylphenol)
CID 69221300
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
CID 146683504

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid?
The IUPAC name of 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid (CID 162961282) is 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid?
The canonical SMILES for 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid is CCCCCCCc1cc(O)cc2c1C(=O)C[C@@](O)(Cc1cc(O)cc(O)c1C(=O)O)O2.
What is the InChIKey of 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid?
The InChIKey is XXMBNHLTODQCTD-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28O8/c1-2-3-4-5-6-7-14-8-17(26)11-20-21(14)19(28)13-24(31,32-20)12-15-9-16(25)10-18(27)22(15)23(29)30/h8-11,25-27,31H,2-7,12-13H2,1H3,(H,29,30)/t24-/m1/s1.
What are the key properties of 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid?
2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid has a molecular weight of 444.48 g/mol, XLogP of 3.91, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-5-heptyl-2,7-dihydroxy-4-oxo-3H-chromen-2-yl]methyl]-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 162961282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).