4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one

C26H30O7 — CID 54687765

IUPAC4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one
SMILESCC(C)(C)c1cc(C(C2=C(O)COC2=O)c2cc3c(cc2O)OCO3)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H30O7/c1-25(2,3)15-7-13(8-16(23(15)29)26(4,5)6)21(22-18(28)11-31-24(22)30)14-9-19-20(10-17(14)27)33-12-32-19/h7-10,21,27-29H,11-12H2,1-6H3
InChIKeyWBOJBGHXKMVCHV-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.92
Rot. Bonds3

About 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one

4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one (PubChem CID 54687765) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one
PubChem CID54687765
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one
SMILESCC(C)(C)c1cc(C(C2=C(O)COC2=O)c2cc3c(cc2O)OCO3)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H30O7/c1-25(2,3)15-7-13(8-16(23(15)29)26(4,5)6)21(22-18(28)11-31-24(22)30)14-9-19-20(10-17(14)27)33-12-32-19/h7-10,21,27-29H,11-12H2,1-6H3
InChIKeyWBOJBGHXKMVCHV-UHFFFAOYSA-N
XLogP4.92
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one?
The IUPAC name of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one (CID 54687765) is 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one.
What is the SMILES notation for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one?
The canonical SMILES for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one is CC(C)(C)c1cc(C(C2=C(O)COC2=O)c2cc3c(cc2O)OCO3)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one?
The InChIKey is WBOJBGHXKMVCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O7/c1-25(2,3)15-7-13(8-16(23(15)29)26(4,5)6)21(22-18(28)11-31-24(22)30)14-9-19-20(10-17(14)27)33-12-32-19/h7-10,21,27-29H,11-12H2,1-6H3.
What are the key properties of 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one?
4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one has a molecular weight of 454.52 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-hydroxy-2H-furan-5-one is sourced from PubChem (CID 54687765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).