5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one

C16H22O4 — CID 174354492

IUPAC5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(O)C(=O)O2
InChIInChI=1S/C16H22O4/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(18,19)13(17)20-12/h7-8,18-19H,1-6H3
InChIKeyNRDWYDPWBIVFHF-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.34
Rot. Bonds

About 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one

5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one (PubChem CID 174354492) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one
PubChem CID174354492
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(O)C(=O)O2
InChIInChI=1S/C16H22O4/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(18,19)13(17)20-12/h7-8,18-19H,1-6H3
InChIKeyNRDWYDPWBIVFHF-UHFFFAOYSA-N
XLogP2.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one (CID 174354492) is 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(O)(O)C(=O)O2.
What is the InChIKey of 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one?
The InChIKey is NRDWYDPWBIVFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(18,19)13(17)20-12/h7-8,18-19H,1-6H3.
What are the key properties of 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one?
5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one has a molecular weight of 278.35 g/mol, XLogP of 2.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3,3-dihydroxy-1-benzofuran-2-one is sourced from PubChem (CID 174354492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).