3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

C18H19ClO3 — CID 102354307

IUPAC3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESC=CC(C1=C(O)C2(CCCCC2)OC1=O)c1ccccc1Cl
InChIInChI=1S/C18H19ClO3/c1-2-12(13-8-4-5-9-14(13)19)15-16(20)18(22-17(15)21)10-6-3-7-11-18/h2,4-5,8-9,12,20H,1,3,6-7,10-11H2
InChIKeyRBHHDQSAVMRKKJ-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.68
Rot. Bonds3

About 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one

3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 102354307) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID102354307
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESC=CC(C1=C(O)C2(CCCCC2)OC1=O)c1ccccc1Cl
InChIInChI=1S/C18H19ClO3/c1-2-12(13-8-4-5-9-14(13)19)15-16(20)18(22-17(15)21)10-6-3-7-11-18/h2,4-5,8-9,12,20H,1,3,6-7,10-11H2
InChIKeyRBHHDQSAVMRKKJ-UHFFFAOYSA-N
XLogP4.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 102354307) is 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is C=CC(C1=C(O)C2(CCCCC2)OC1=O)c1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is RBHHDQSAVMRKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-2-12(13-8-4-5-9-14(13)19)15-16(20)18(22-17(15)21)10-6-3-7-11-18/h2,4-5,8-9,12,20H,1,3,6-7,10-11H2.
What are the key properties of 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 318.80 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)prop-2-enyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 102354307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).