propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate

C19H20O7 — CID 139683765

IUPACpropan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
SMILESCOc1cc(O)cc(C(=O)OC(C)C)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C19H20O7/c1-9(2)26-19(24)12-7-11(20)8-15(25-4)16(12)18(23)17-13(21)5-10(3)6-14(17)22/h5-9,20-22H,1-4H3
InChIKeyYROYISVFTGBEMN-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.92
Rot. Bonds5

About propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate

propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate (PubChem CID 139683765) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
PubChem CID139683765
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Namepropan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate
SMILESCOc1cc(O)cc(C(=O)OC(C)C)c1C(=O)c1c(O)cc(C)cc1O
InChIInChI=1S/C19H20O7/c1-9(2)26-19(24)12-7-11(20)8-15(25-4)16(12)18(23)17-13(21)5-10(3)6-14(17)22/h5-9,20-22H,1-4H3
InChIKeyYROYISVFTGBEMN-UHFFFAOYSA-N
XLogP2.92
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
The IUPAC name of propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate (CID 139683765) is propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate.
What is the SMILES notation for propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
The canonical SMILES for propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate is COc1cc(O)cc(C(=O)OC(C)C)c1C(=O)c1c(O)cc(C)cc1O.
What is the InChIKey of propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
The InChIKey is YROYISVFTGBEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c1-9(2)26-19(24)12-7-11(20)8-15(25-4)16(12)18(23)17-13(21)5-10(3)6-14(17)22/h5-9,20-22H,1-4H3.
What are the key properties of propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate?
propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate has a molecular weight of 360.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 139683765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).