3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one

C14H12O3 — CID 603721

IUPAC3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one
SMILESCC(=O)C1(C)OC12C(=O)C=Cc1ccccc12
InChIInChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)11-6-4-3-5-10(11)7-8-12(14)16/h3-8H,1-2H3
InChIKeyRYQVPNYYLXBCST-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.86
Rot. Bonds1

About 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one

3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one (PubChem CID 603721) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one.

Molecular Properties

Compound Name3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one
PubChem CID603721
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one
SMILESCC(=O)C1(C)OC12C(=O)C=Cc1ccccc12
InChIInChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)11-6-4-3-5-10(11)7-8-12(14)16/h3-8H,1-2H3
InChIKeyRYQVPNYYLXBCST-UHFFFAOYSA-N
XLogP1.86
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-trimethylsilyloxynaphthalen-2-one
CID 10800462
3-acetylspiro[4H-1,2-oxazole-5,1'-naphthalene]-2'-one
CID 177476940
N,2-dimethyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
CID 154303446
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylic acid
CID 134096624
methyl 2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylate
CID 90362386
methyl 2-oxo-1-(2-phenylprop-2-enyl)naphthalene-1-carboxylate
CID 135069375
[2-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]methanol
CID 18626557
(1S)-1-fluoro-1-phenylnaphthalen-2-one
CID 155930456
2,2,7,7,16,16,21,21-octamethyl-31,34-dioxaheptacyclo[20.6.2.28,15.11,22.18,15.09,14.023,28]tetratriaconta-4,9,11,13,18,23,25,27-octaene-3,6,17,20-tetrone
CID 4191695
(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid
CID 163625725
(2R)-5-amino-2-methyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-ol
CID 125494388
3-acetyl-3-hydroxy-1-benzofuran-2-one
CID 59771901

Frequently Asked Questions

What is the IUPAC name of 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one?
The IUPAC name of 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one (CID 603721) is 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one.
What is the SMILES notation for 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one?
The canonical SMILES for 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one is CC(=O)C1(C)OC12C(=O)C=Cc1ccccc12.
What is the InChIKey of 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one?
The InChIKey is RYQVPNYYLXBCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)11-6-4-3-5-10(11)7-8-12(14)16/h3-8H,1-2H3.
What are the key properties of 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one?
3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one has a molecular weight of 228.25 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-acetyl-3'-methylspiro[naphthalene-1,2'-oxirane]-2-one is sourced from PubChem (CID 603721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).