3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate

C18H28O7 — CID 22400641

IUPAC3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)OC(=O)C(C)(C)CO.Cc1ccc(C)c(O)c1O
InChIInChI=1S/C10H18O5.C8H10O2/c1-9(2,5-11)7(13)15-8(14)10(3,4)6-12;1-5-3-4-6(2)8(10)7(5)9/h11-12H,5-6H2,1-4H3;3-4,9-10H,1-2H3
InChIKeyFDBZWRFSSGCCLA-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.81
Rot. Bonds4

About 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate

3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 22400641) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate
PubChem CID22400641
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)OC(=O)C(C)(C)CO.Cc1ccc(C)c(O)c1O
InChIInChI=1S/C10H18O5.C8H10O2/c1-9(2,5-11)7(13)15-8(14)10(3,4)6-12;1-5-3-4-6(2)8(10)7(5)9/h11-12H,5-6H2,1-4H3;3-4,9-10H,1-2H3
InChIKeyFDBZWRFSSGCCLA-UHFFFAOYSA-N
XLogP1.81
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate (CID 22400641) is 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate is CC(C)(CO)C(=O)OC(=O)C(C)(C)CO.Cc1ccc(C)c(O)c1O.
What is the InChIKey of 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is FDBZWRFSSGCCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C8H10O2/c1-9(2,5-11)7(13)15-8(14)10(3,4)6-12;1-5-3-4-6(2)8(10)7(5)9/h11-12H,5-6H2,1-4H3;3-4,9-10H,1-2H3.
What are the key properties of 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate?
3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 356.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylbenzene-1,2-diol;(3-hydroxy-2,2-dimethylpropanoyl) 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 22400641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).