[4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate

C18H25N3O8 — CID 57241606

IUPAC[4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)CC(O)(CCn1c(=O)[nH]c(=O)[nH]c1=O)CC(C)OC(=O)C=C
InChIInChI=1S/C18H25N3O8/c1-5-13(22)28-11(3)9-18(27,10-12(4)29-14(23)6-2)7-8-21-16(25)19-15(24)20-17(21)26/h5-6,11-12,27H,1-2,7-10H2,3-4H3,(H2,19,20,24,25,26)
InChIKeyOBIAYZAVKAABJK-UHFFFAOYSA-N
MW411.41 g/mol
LogP-0.64
Rot. Bonds11

About [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate

[4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate (PubChem CID 57241606) has the molecular formula C18H25N3O8 and a molecular weight of 411.41 g/mol. Its IUPAC name is [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate
PubChem CID57241606
Molecular FormulaC18H25N3O8
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC Name[4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)CC(O)(CCn1c(=O)[nH]c(=O)[nH]c1=O)CC(C)OC(=O)C=C
InChIInChI=1S/C18H25N3O8/c1-5-13(22)28-11(3)9-18(27,10-12(4)29-14(23)6-2)7-8-21-16(25)19-15(24)20-17(21)26/h5-6,11-12,27H,1-2,7-10H2,3-4H3,(H2,19,20,24,25,26)
InChIKeyOBIAYZAVKAABJK-UHFFFAOYSA-N
XLogP-0.64
TPSA160.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate?
The IUPAC name of [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate (CID 57241606) is [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate?
The canonical SMILES for [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate is C=CC(=O)OC(C)CC(O)(CCn1c(=O)[nH]c(=O)[nH]c1=O)CC(C)OC(=O)C=C.
What is the InChIKey of [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate?
The InChIKey is OBIAYZAVKAABJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O8/c1-5-13(22)28-11(3)9-18(27,10-12(4)29-14(23)6-2)7-8-21-16(25)19-15(24)20-17(21)26/h5-6,11-12,27H,1-2,7-10H2,3-4H3,(H2,19,20,24,25,26).
What are the key properties of [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate?
[4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate has a molecular weight of 411.41 g/mol, XLogP of -0.64, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-6-prop-2-enoyloxy-4-[2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl]heptan-2-yl] prop-2-enoate is sourced from PubChem (CID 57241606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).