3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid

C21H24O8 — CID 53439657

IUPAC3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid
SMILESCCCc1cc(O)cc(O)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O
InChIInChI=1S/C21H24O8/c1-4-6-11-8-13(22)10-14(23)16(11)21(27)29-19-15(28-3)9-12(7-5-2)17(18(19)24)20(25)26/h8-10,22-24H,4-7H2,1-3H3,(H,25,26)
InChIKeyDMDOBFFDDKYHES-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.63
Rot. Bonds8

About 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid

3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid (PubChem CID 53439657) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid.

Molecular Properties

Compound Name3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid
PubChem CID53439657
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid
SMILESCCCc1cc(O)cc(O)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O
InChIInChI=1S/C21H24O8/c1-4-6-11-8-13(22)10-14(23)16(11)21(27)29-19-15(28-3)9-12(7-5-2)17(18(19)24)20(25)26/h8-10,22-24H,4-7H2,1-3H3,(H,25,26)
InChIKeyDMDOBFFDDKYHES-UHFFFAOYSA-N
XLogP3.63
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid
CID 586814
4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
CID 138756189
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746
methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
CID 53440872
(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 170988671
1-(2,4-dihydroxy-6-propylphenyl)ethanone
CID 131973876
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
2-hydroxy-5,6-dimethoxy-3-propylbenzamide
CID 18625107
(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 139587132
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
6-amino-2-hydroxy-3,4-dimethoxybenzoic acid
CID 84782545
4-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
CID 139590469

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid?
The IUPAC name of 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid (CID 53439657) is 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid.
What is the SMILES notation for 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid?
The canonical SMILES for 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid is CCCc1cc(O)cc(O)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O.
What is the InChIKey of 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid?
The InChIKey is DMDOBFFDDKYHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-4-6-11-8-13(22)10-14(23)16(11)21(27)29-19-15(28-3)9-12(7-5-2)17(18(19)24)20(25)26/h8-10,22-24H,4-7H2,1-3H3,(H,25,26).
What are the key properties of 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid?
3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid has a molecular weight of 404.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid is sourced from PubChem (CID 53439657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).