3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one

C13H18O3 — CID 73049861

IUPAC3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one
SMILESCC(=O)C1(C2CC3CCC2C3)CCOC1=O
InChIInChI=1S/C13H18O3/c1-8(14)13(4-5-16-12(13)15)11-7-9-2-3-10(11)6-9/h9-11H,2-7H2,1H3
InChIKeyVAXZZPRBYIQLRP-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.94
Rot. Bonds2

About 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one

3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one (PubChem CID 73049861) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one
PubChem CID73049861
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one
SMILESCC(=O)C1(C2CC3CCC2C3)CCOC1=O
InChIInChI=1S/C13H18O3/c1-8(14)13(4-5-16-12(13)15)11-7-9-2-3-10(11)6-9/h9-11H,2-7H2,1H3
InChIKeyVAXZZPRBYIQLRP-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one
CID 103343809
3-acetyl-3-chloro(2,3-13C2)oxolan-2-one
CID 169432612
9-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2,6-dioxa-10-thia-8-azaspiro[4.5]dec-8-en-1-one
CID 70840890
3-acetyl-3-(cyclohexylmethyl)oxolan-2-one
CID 103343584
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
[4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate
CID 122533403
1-(2-bicyclo[2.2.1]heptanyl)-4-ethylcyclohexan-1-ol
CID 72700642
4-hydroxy-2,2,4-trimethyloxan-3-one
CID 14977611
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,4-dioxaspiro[4.5]decan-8-ylideneamino)oxyacetamide
CID 98845527
N-(3-methyl-2-oxooxolan-3-yl)acetamide
CID 551291
(3R)-3-ethyl-3-hydroxyoxolan-2-one
CID 100940075
[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate
CID 122533352

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one?
The IUPAC name of 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one (CID 73049861) is 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one?
The canonical SMILES for 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one is CC(=O)C1(C2CC3CCC2C3)CCOC1=O.
What is the InChIKey of 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one?
The InChIKey is VAXZZPRBYIQLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(14)13(4-5-16-12(13)15)11-7-9-2-3-10(11)6-9/h9-11H,2-7H2,1H3.
What are the key properties of 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one?
3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one is sourced from PubChem (CID 73049861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).