5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one

C12H12O3 — CID 146755970

IUPAC5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1CC(CO)(c2ccccc2)OC1=O
InChIInChI=1S/C12H12O3/c1-9-7-12(8-13,15-11(9)14)10-5-3-2-4-6-10/h2-6,13H,1,7-8H2
InChIKeyROKGWIVLJRTTGU-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.38
Rot. Bonds2

About 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one

5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one (PubChem CID 146755970) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one
PubChem CID146755970
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1CC(CO)(c2ccccc2)OC1=O
InChIInChI=1S/C12H12O3/c1-9-7-12(8-13,15-11(9)14)10-5-3-2-4-6-10/h2-6,13H,1,7-8H2
InChIKeyROKGWIVLJRTTGU-UHFFFAOYSA-N
XLogP1.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one?
The IUPAC name of 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one (CID 146755970) is 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one is C=C1CC(CO)(c2ccccc2)OC1=O.
What is the InChIKey of 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one?
The InChIKey is ROKGWIVLJRTTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9-7-12(8-13,15-11(9)14)10-5-3-2-4-6-10/h2-6,13H,1,7-8H2.
What are the key properties of 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one?
5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one has a molecular weight of 204.23 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-methylidene-5-phenyloxolan-2-one is sourced from PubChem (CID 146755970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).