1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate

C17H22O7 — CID 160524642

IUPAC1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C17H22O7/c1-8(2)15(18)21-9(3)22-17(20)24-14-11-4-10-5-12(7-11)16(19)23-13(14)6-10/h9-14H,1,4-7H2,2-3H3
InChIKeyWJYWFQNHCBEZLG-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.34
Rot. Bonds4

About 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate

1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 160524642) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate
PubChem CID160524642
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OC(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C17H22O7/c1-8(2)15(18)21-9(3)22-17(20)24-14-11-4-10-5-12(7-11)16(19)23-13(14)6-10/h9-14H,1,4-7H2,2-3H3
InChIKeyWJYWFQNHCBEZLG-UHFFFAOYSA-N
XLogP2.34
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate (CID 160524642) is 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OC(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is WJYWFQNHCBEZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7/c1-8(2)15(18)21-9(3)22-17(20)24-14-11-4-10-5-12(7-11)16(19)23-13(14)6-10/h9-14H,1,4-7H2,2-3H3.
What are the key properties of 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate?
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 338.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 160524642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).