1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane

C16H24O10 — CID 161145625

IUPAC1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane
SMILESC.C.CCOC(=O)CC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C14H16O10.2CH4/c1-3-20-11(15)6-12(16)21-7-22-14(18)10-4-9(8(2)24-19)5-13(17)23-10;;/h4-5,8,19H,3,6-7H2,1-2H3;2*1H4
InChIKeyUNZWRQBLQZHZLX-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.07
Rot. Bonds8

About 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane

1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane (PubChem CID 161145625) has the molecular formula C16H24O10 and a molecular weight of 376.36 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane.

Molecular Properties

Compound Name1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane
PubChem CID161145625
Molecular FormulaC16H24O10
Molecular Weight376.36 g/mol
Exact Mass376.14
IUPAC Name1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane
SMILESC.C.CCOC(=O)CC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1
InChIInChI=1S/C14H16O10.2CH4/c1-3-20-11(15)6-12(16)21-7-22-14(18)10-4-9(8(2)24-19)5-13(17)23-10;;/h4-5,8,19H,3,6-7H2,1-2H3;2*1H4
InChIKeyUNZWRQBLQZHZLX-UHFFFAOYSA-N
XLogP2.07
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane?
The IUPAC name of 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane (CID 161145625) is 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane.
What is the SMILES notation for 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane?
The canonical SMILES for 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane is C.C.CCOC(=O)CC(=O)OCOC(=O)c1cc(C(C)OO)cc(=O)o1.
What is the InChIKey of 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane?
The InChIKey is UNZWRQBLQZHZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O10.2CH4/c1-3-20-11(15)6-12(16)21-7-22-14(18)10-4-9(8(2)24-19)5-13(17)23-10;;/h4-5,8,19H,3,6-7H2,1-2H3;2*1H4.
What are the key properties of 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane?
1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane has a molecular weight of 376.36 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[[4-(1-hydroperoxyethyl)-6-oxopyran-2-carbonyl]oxymethyl] propanedioate;methane is sourced from PubChem (CID 161145625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).