methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate

C20H24O8 — CID 139587844

IUPACmethyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate
SMILESCOCOCc1c(O)cc(C)cc1Oc1c(C)c(C(=O)OC)c(O)c(C)c1O
InChIInChI=1S/C20H24O8/c1-10-6-14(21)13(8-27-9-25-4)15(7-10)28-19-11(2)16(20(24)26-5)17(22)12(3)18(19)23/h6-7,21-23H,8-9H2,1-5H3
InChIKeyHIHMFZVTAJBXCV-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.43
Rot. Bonds7

About methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate

methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate (PubChem CID 139587844) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate
PubChem CID139587844
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Namemethyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate
SMILESCOCOCc1c(O)cc(C)cc1Oc1c(C)c(C(=O)OC)c(O)c(C)c1O
InChIInChI=1S/C20H24O8/c1-10-6-14(21)13(8-27-9-25-4)15(7-10)28-19-11(2)16(20(24)26-5)17(22)12(3)18(19)23/h6-7,21-23H,8-9H2,1-5H3
InChIKeyHIHMFZVTAJBXCV-UHFFFAOYSA-N
XLogP3.43
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate?
The IUPAC name of methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate (CID 139587844) is methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate.
What is the SMILES notation for methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate?
The canonical SMILES for methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate is COCOCc1c(O)cc(C)cc1Oc1c(C)c(C(=O)OC)c(O)c(C)c1O.
What is the InChIKey of methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate?
The InChIKey is HIHMFZVTAJBXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8/c1-10-6-14(21)13(8-27-9-25-4)15(7-10)28-19-11(2)16(20(24)26-5)17(22)12(3)18(19)23/h6-7,21-23H,8-9H2,1-5H3.
What are the key properties of methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate?
methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate has a molecular weight of 392.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dihydroxy-5-[3-hydroxy-2-(methoxymethoxymethyl)-5-methylphenoxy]-3,6-dimethylbenzoate is sourced from PubChem (CID 139587844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).