3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione

C14H16O5 — CID 87089666

IUPAC3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione
SMILESCC(C)C1(O)C(=O)OC(=O)C1c1ccccc1CO
InChIInChI=1S/C14H16O5/c1-8(2)14(18)11(12(16)19-13(14)17)10-6-4-3-5-9(10)7-15/h3-6,8,11,15,18H,7H2,1-2H3
InChIKeyLJPAGCMHMDLYQR-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.73
Rot. Bonds3

About 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione

3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione (PubChem CID 87089666) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione
PubChem CID87089666
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione
SMILESCC(C)C1(O)C(=O)OC(=O)C1c1ccccc1CO
InChIInChI=1S/C14H16O5/c1-8(2)14(18)11(12(16)19-13(14)17)10-6-4-3-5-9(10)7-15/h3-6,8,11,15,18H,7H2,1-2H3
InChIKeyLJPAGCMHMDLYQR-UHFFFAOYSA-N
XLogP0.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione?
The IUPAC name of 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione (CID 87089666) is 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione?
The canonical SMILES for 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione is CC(C)C1(O)C(=O)OC(=O)C1c1ccccc1CO.
What is the InChIKey of 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione?
The InChIKey is LJPAGCMHMDLYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-8(2)14(18)11(12(16)19-13(14)17)10-6-4-3-5-9(10)7-15/h3-6,8,11,15,18H,7H2,1-2H3.
What are the key properties of 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione?
3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione has a molecular weight of 264.28 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-(hydroxymethyl)phenyl]-3-propan-2-yloxolane-2,5-dione is sourced from PubChem (CID 87089666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).