3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one

C14H16O4 — CID 70133587

IUPAC3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one
SMILESCC(C)CC1(c2ccccc2)OC(=O)C(O)=C1O
InChIInChI=1S/C14H16O4/c1-9(2)8-14(10-6-4-3-5-7-10)12(16)11(15)13(17)18-14/h3-7,9,15-16H,8H2,1-2H3
InChIKeyNYDIOBJPCZRBCN-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.81
Rot. Bonds3

About 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one

3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one (PubChem CID 70133587) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one
PubChem CID70133587
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one
SMILESCC(C)CC1(c2ccccc2)OC(=O)C(O)=C1O
InChIInChI=1S/C14H16O4/c1-9(2)8-14(10-6-4-3-5-7-10)12(16)11(15)13(17)18-14/h3-7,9,15-16H,8H2,1-2H3
InChIKeyNYDIOBJPCZRBCN-UHFFFAOYSA-N
XLogP2.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one?
The IUPAC name of 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one (CID 70133587) is 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one.
What is the SMILES notation for 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one?
The canonical SMILES for 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one is CC(C)CC1(c2ccccc2)OC(=O)C(O)=C1O.
What is the InChIKey of 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one?
The InChIKey is NYDIOBJPCZRBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(2)8-14(10-6-4-3-5-7-10)12(16)11(15)13(17)18-14/h3-7,9,15-16H,8H2,1-2H3.
What are the key properties of 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one?
3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one has a molecular weight of 248.28 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-(2-methylpropyl)-5-phenylfuran-2-one is sourced from PubChem (CID 70133587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).