1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate

C13H16O6 — CID 59344473

IUPAC1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC(C)C1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C13H16O6/c1-5(4-14)12(15)17-6(2)9-8-3-7-10(18-8)11(9)19-13(7)16/h6-11,14H,1,3-4H2,2H3
InChIKeyUIEQAPDGYLBHIJ-UHFFFAOYSA-N
MW268.26 g/mol
LogP-0.20
Rot. Bonds4

About 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate

1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 59344473) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID59344473
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OC(C)C1C2CC3C(=O)OC1C3O2
InChIInChI=1S/C13H16O6/c1-5(4-14)12(15)17-6(2)9-8-3-7-10(18-8)11(9)19-13(7)16/h6-11,14H,1,3-4H2,2H3
InChIKeyUIEQAPDGYLBHIJ-UHFFFAOYSA-N
XLogP-0.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate (CID 59344473) is 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OC(C)C1C2CC3C(=O)OC1C3O2.
What is the InChIKey of 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is UIEQAPDGYLBHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-5(4-14)12(15)17-6(2)9-8-3-7-10(18-8)11(9)19-13(7)16/h6-11,14H,1,3-4H2,2H3.
What are the key properties of 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate?
1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 268.26 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 59344473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).