(4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate

C15H14O6 — CID 171601611

IUPAC(4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)OC1(CCOCC1)OC2=O
InChIInChI=1S/C15H14O6/c1-2-13(16)19-10-3-4-11-12(9-10)20-15(21-14(11)17)5-7-18-8-6-15/h2-4,9H,1,5-8H2
InChIKeyRKTOFMWNCRFROC-UHFFFAOYSA-N
MW290.27 g/mol
LogP1.83
Rot. Bonds2

About (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate

(4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate (PubChem CID 171601611) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate
PubChem CID171601611
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name(4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)OC1(CCOCC1)OC2=O
InChIInChI=1S/C15H14O6/c1-2-13(16)19-10-3-4-11-12(9-10)20-15(21-14(11)17)5-7-18-8-6-15/h2-4,9H,1,5-8H2
InChIKeyRKTOFMWNCRFROC-UHFFFAOYSA-N
XLogP1.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate?
The IUPAC name of (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate (CID 171601611) is (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate.
What is the SMILES notation for (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate?
The canonical SMILES for (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate is C=CC(=O)Oc1ccc2c(c1)OC1(CCOCC1)OC2=O.
What is the InChIKey of (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate?
The InChIKey is RKTOFMWNCRFROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-2-13(16)19-10-3-4-11-12(9-10)20-15(21-14(11)17)5-7-18-8-6-15/h2-4,9H,1,5-8H2.
What are the key properties of (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate?
(4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate has a molecular weight of 290.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxospiro[1,3-benzodioxine-2,4'-oxane]-7-yl) prop-2-enoate is sourced from PubChem (CID 171601611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).