[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol

C27H28O15 — CID 166464395

IUPAC[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol
SMILESCC(COC=O)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1cc(O)c(O)c(O)c1.Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H20O12.C7H8O3/c1-20(6-30-9-21,7-31-18(28)10-2-12(22)16(26)13(23)3-10)8-32-19(29)11-4-14(24)17(27)15(25)5-11;1-4-2-5(8)7(10)6(9)3-4/h2-5,9,22-27H,6-8H2,1H3;2-3,8-10H,1H3
InChIKeyBXZLPGWVGSLLBX-UHFFFAOYSA-N
MW592.51 g/mol
LogP2.23
Rot. Bonds9

About [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol

[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol (PubChem CID 166464395) has the molecular formula C27H28O15 and a molecular weight of 592.51 g/mol. Its IUPAC name is [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol.

Molecular Properties

Compound Name[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol
PubChem CID166464395
Molecular FormulaC27H28O15
Molecular Weight592.51 g/mol
Exact Mass592.14
IUPAC Name[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol
SMILESCC(COC=O)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1cc(O)c(O)c(O)c1.Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C20H20O12.C7H8O3/c1-20(6-30-9-21,7-31-18(28)10-2-12(22)16(26)13(23)3-10)8-32-19(29)11-4-14(24)17(27)15(25)5-11;1-4-2-5(8)7(10)6(9)3-4/h2-5,9,22-27H,6-8H2,1H3;2-3,8-10H,1H3
InChIKeyBXZLPGWVGSLLBX-UHFFFAOYSA-N
XLogP2.23
TPSA260.97 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.51
LogP ≤ 52.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259
carbamoyl 3,4,5-trihydroxybenzoate
CID 175186560
propyl 3,4,5-trihydroxybenzoate
CID 4947
[2-(dimethylamino)-2-methylpropyl] 3,5-dimethylbenzoate
CID 71391256
ethyl 3,4-dihydroxy-5-oxaldehydoylbenzoate
CID 23435285
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
(3-hydroxy-2,2-dimethylpropyl) 4-hydroxy-3,5-dimethylbenzoate
CID 102314733
[3-methyl-3-[2-methyl-2-(3,4,5-trihydroxybenzoyl)oxypropoxy]pentyl] 3,4,5-trihydroxybenzoate
CID 126547505
[4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate
CID 162908466
[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate
CID 56590393

Frequently Asked Questions

What is the IUPAC name of [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol?
The IUPAC name of [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol (CID 166464395) is [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol.
What is the SMILES notation for [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol?
The canonical SMILES for [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol is CC(COC=O)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1cc(O)c(O)c(O)c1.Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol?
The InChIKey is BXZLPGWVGSLLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O12.C7H8O3/c1-20(6-30-9-21,7-31-18(28)10-2-12(22)16(26)13(23)3-10)8-32-19(29)11-4-14(24)17(27)15(25)5-11;1-4-2-5(8)7(10)6(9)3-4/h2-5,9,22-27H,6-8H2,1H3;2-3,8-10H,1H3.
What are the key properties of [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol?
[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol has a molecular weight of 592.51 g/mol, XLogP of 2.23, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol is sourced from PubChem (CID 166464395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).