methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate

C22H26O8 — CID 53440872

IUPACmethyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
SMILESCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(CCC)c(C(=O)OC)c(O)c1O
InChIInChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-16-10-13(8-6-2)18(21(26)29-4)20(25)19(16)24/h9-11,23-25H,5-8H2,1-4H3
InChIKeyRDOCZGYNWUEVFR-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.72
Rot. Bonds8

About methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate

methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate (PubChem CID 53440872) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
PubChem CID53440872
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Namemethyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
SMILESCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(CCC)c(C(=O)OC)c(O)c1O
InChIInChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-16-10-13(8-6-2)18(21(26)29-4)20(25)19(16)24/h9-11,23-25H,5-8H2,1-4H3
InChIKeyRDOCZGYNWUEVFR-UHFFFAOYSA-N
XLogP3.72
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate?
The IUPAC name of methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate (CID 53440872) is methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate.
What is the SMILES notation for methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate?
The canonical SMILES for methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate is CCCc1cc(OC)cc(O)c1C(=O)Oc1cc(CCC)c(C(=O)OC)c(O)c1O.
What is the InChIKey of methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate?
The InChIKey is RDOCZGYNWUEVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-16-10-13(8-6-2)18(21(26)29-4)20(25)19(16)24/h9-11,23-25H,5-8H2,1-4H3.
What are the key properties of methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate?
methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate has a molecular weight of 418.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate is sourced from PubChem (CID 53440872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).