(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate

C13H16O4 — CID 20731202

IUPAC(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1CC21CCOC1=O
InChIInChI=1S/C13H16O4/c1-2-11(14)17-10-6-9-5-8(10)7-13(9)3-4-16-12(13)15/h2,8-10H,1,3-7H2
InChIKeyKPUUKKDYYIWWNO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds2

About (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate

(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate (PubChem CID 20731202) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate
PubChem CID20731202
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1CC21CCOC1=O
InChIInChI=1S/C13H16O4/c1-2-11(14)17-10-6-9-5-8(10)7-13(9)3-4-16-12(13)15/h2,8-10H,1,3-7H2
InChIKeyKPUUKKDYYIWWNO-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) prop-2-enoate
CID 20731204
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate
CID 163515401
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate
CID 163415315
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,3,3-trimethyl-2-(1,2,2-trimethylcyclopropyl)butanoate
CID 123463732
(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) prop-2-enoate
CID 22709217
CID 154594600
CID 154594600
(2'-oxospiro[bicyclo[2.2.2]octane-5,4'-oxolane]-2-yl) prop-2-enoate
CID 147617954
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate
CID 158840442
10'-hydroxyspiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
CID 90266543
(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 20727695
(7-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) prop-2-enoate
CID 22168811
methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 91418820

Frequently Asked Questions

What is the IUPAC name of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate?
The IUPAC name of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate (CID 20731202) is (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate.
What is the SMILES notation for (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate?
The canonical SMILES for (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate is C=CC(=O)OC1CC2CC1CC21CCOC1=O.
What is the InChIKey of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate?
The InChIKey is KPUUKKDYYIWWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-11(14)17-10-6-9-5-8(10)7-13(9)3-4-16-12(13)15/h2,8-10H,1,3-7H2.
What are the key properties of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate?
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate is sourced from PubChem (CID 20731202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).