but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene

C18H21NO8 — CID 70404164

IUPACbut-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene
SMILESCN1CCO[C@H]2c3ccc4c(c3OCC[C@@H]21)OCO4.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H17NO4.C4H4O4/c1-15-5-7-17-12-9-2-3-11-14(19-8-18-11)13(9)16-6-4-10(12)15;5-3(6)1-2-4(7)8/h2-3,10,12H,4-8H2,1H3;1-2H,(H,5,6)(H,7,8)/t10-,12-;/m0./s1
InChIKeyPYJPOHONBAPQKW-JGAZGGJJSA-N
MW379.37 g/mol
LogP1.28
Rot. Bonds2

About but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene

but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene (PubChem CID 70404164) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene.

Molecular Properties

Compound Namebut-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene
PubChem CID70404164
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Namebut-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene
SMILESCN1CCO[C@H]2c3ccc4c(c3OCC[C@@H]21)OCO4.O=C(O)C=CC(=O)O
InChIInChI=1S/C14H17NO4.C4H4O4/c1-15-5-7-17-12-9-2-3-11-14(19-8-18-11)13(9)16-6-4-10(12)15;5-3(6)1-2-4(7)8/h2-3,10,12H,4-8H2,1H3;1-2H,(H,5,6)(H,7,8)/t10-,12-;/m0./s1
InChIKeyPYJPOHONBAPQKW-JGAZGGJJSA-N
XLogP1.28
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene?
The IUPAC name of but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene (CID 70404164) is but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene.
What is the SMILES notation for but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene?
The canonical SMILES for but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene is CN1CCO[C@H]2c3ccc4c(c3OCC[C@@H]21)OCO4.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene?
The InChIKey is PYJPOHONBAPQKW-JGAZGGJJSA-N. The full InChI is InChI=1S/C14H17NO4.C4H4O4/c1-15-5-7-17-12-9-2-3-11-14(19-8-18-11)13(9)16-6-4-10(12)15;5-3(6)1-2-4(7)8/h2-3,10,12H,4-8H2,1H3;1-2H,(H,5,6)(H,7,8)/t10-,12-;/m0./s1.
What are the key properties of but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene?
but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene has a molecular weight of 379.37 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(2S,7S)-6-methyl-3,10,13,15-tetraoxa-6-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),12(16),17-triene is sourced from PubChem (CID 70404164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).