3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one

C17H20O3 — CID 163360884

IUPAC3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC(O)C1=C(c2ccccc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H20O3/c1-12(18)14-15(13-8-4-2-5-9-13)17(20-16(14)19)10-6-3-7-11-17/h2,4-5,8-9,12,18H,3,6-7,10-11H2,1H3
InChIKeyQXWBRINYKYNPLF-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.08
Rot. Bonds2

About 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one

3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 163360884) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID163360884
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC(O)C1=C(c2ccccc2)C2(CCCCC2)OC1=O
InChIInChI=1S/C17H20O3/c1-12(18)14-15(13-8-4-2-5-9-13)17(20-16(14)19)10-6-3-7-11-17/h2,4-5,8-9,12,18H,3,6-7,10-11H2,1H3
InChIKeyQXWBRINYKYNPLF-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one (CID 163360884) is 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one is CC(O)C1=C(c2ccccc2)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is QXWBRINYKYNPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-12(18)14-15(13-8-4-2-5-9-13)17(20-16(14)19)10-6-3-7-11-17/h2,4-5,8-9,12,18H,3,6-7,10-11H2,1H3.
What are the key properties of 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one?
3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 272.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 163360884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).