[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate

C23H30O5 — CID 67855843

IUPAC[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(O)C(C(C)(C)C)=CC(C(=O)c2ccccc2O)=CC1C(C)(C)C
InChIInChI=1S/C23H30O5/c1-14(24)28-23(27)18(21(2,3)4)12-15(13-19(23)22(5,6)7)20(26)16-10-8-9-11-17(16)25/h8-13,18,25,27H,1-7H3
InChIKeyXSWZBZXAXHRSRH-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.40
Rot. Bonds3

About [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate

[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate (PubChem CID 67855843) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate
PubChem CID67855843
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)OC1(O)C(C(C)(C)C)=CC(C(=O)c2ccccc2O)=CC1C(C)(C)C
InChIInChI=1S/C23H30O5/c1-14(24)28-23(27)18(21(2,3)4)12-15(13-19(23)22(5,6)7)20(26)16-10-8-9-11-17(16)25/h8-13,18,25,27H,1-7H3
InChIKeyXSWZBZXAXHRSRH-UHFFFAOYSA-N
XLogP4.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate (CID 67855843) is [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate is CC(=O)OC1(O)C(C(C)(C)C)=CC(C(=O)c2ccccc2O)=CC1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is XSWZBZXAXHRSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-14(24)28-23(27)18(21(2,3)4)12-15(13-19(23)22(5,6)7)20(26)16-10-8-9-11-17(16)25/h8-13,18,25,27H,1-7H3.
What are the key properties of [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate?
[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 386.49 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 67855843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).