5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one

C14H18O4 — CID 15372073

IUPAC5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)C(C)(C(O)Cc2ccccc2)O1
InChIInChI=1S/C14H18O4/c1-13(2)17-12(16)14(3,18-13)11(15)9-10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3
InChIKeyBOEXAPCCGNKTPQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.66
Rot. Bonds3

About 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one

5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one (PubChem CID 15372073) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
PubChem CID15372073
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)C(C)(C(O)Cc2ccccc2)O1
InChIInChI=1S/C14H18O4/c1-13(2)17-12(16)14(3,18-13)11(15)9-10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3
InChIKeyBOEXAPCCGNKTPQ-UHFFFAOYSA-N
XLogP1.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
The IUPAC name of 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one (CID 15372073) is 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
The canonical SMILES for 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one is CC1(C)OC(=O)C(C)(C(O)Cc2ccccc2)O1.
What is the InChIKey of 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
The InChIKey is BOEXAPCCGNKTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2)17-12(16)14(3,18-13)11(15)9-10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3.
What are the key properties of 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one?
5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one has a molecular weight of 250.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2-phenylethyl)-2,2,5-trimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 15372073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).