1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione

C15H24O5 — CID 5254735

IUPAC1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione
SMILESCC1(O)C(=O)C(O)(C(C)(C)C)C(=O)C2(C(C)(C)C)OC12
InChIInChI=1S/C15H24O5/c1-11(2,3)14(19)8(16)13(7,18)10-15(20-10,9(14)17)12(4,5)6/h10,18-19H,1-7H3
InChIKeyASQUBNIEBLZFGH-UHFFFAOYSA-N
MW284.35 g/mol
LogP0.85
Rot. Bonds

About 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione

1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione (PubChem CID 5254735) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione.

Molecular Properties

Compound Name1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione
PubChem CID5254735
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione
SMILESCC1(O)C(=O)C(O)(C(C)(C)C)C(=O)C2(C(C)(C)C)OC12
InChIInChI=1S/C15H24O5/c1-11(2,3)14(19)8(16)13(7,18)10-15(20-10,9(14)17)12(4,5)6/h10,18-19H,1-7H3
InChIKeyASQUBNIEBLZFGH-UHFFFAOYSA-N
XLogP0.85
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione?
The IUPAC name of 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione (CID 5254735) is 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione.
What is the SMILES notation for 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione?
The canonical SMILES for 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione is CC1(O)C(=O)C(O)(C(C)(C)C)C(=O)C2(C(C)(C)C)OC12.
What is the InChIKey of 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione?
The InChIKey is ASQUBNIEBLZFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-11(2,3)14(19)8(16)13(7,18)10-15(20-10,9(14)17)12(4,5)6/h10,18-19H,1-7H3.
What are the key properties of 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione?
1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione has a molecular weight of 284.35 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione is sourced from PubChem (CID 5254735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).