1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate

C14H18O6 — CID 129163844

IUPAC1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C[C@H](C(=O)OC)C=C1
InChIInChI=1S/C14H18O6/c1-4-19-13(16)10-7-6-9(12(15)18-3)8-11(10)14(17)20-5-2/h6-7,9H,4-5,8H2,1-3H3/t9-/m1/s1
InChIKeyWMMGVWOSUQSYLL-SECBINFHSA-N
MW282.29 g/mol
LogP1.16
Rot. Bonds5

About 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate

1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate (PubChem CID 129163844) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
PubChem CID129163844
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C[C@H](C(=O)OC)C=C1
InChIInChI=1S/C14H18O6/c1-4-19-13(16)10-7-6-9(12(15)18-3)8-11(10)14(17)20-5-2/h6-7,9H,4-5,8H2,1-3H3/t9-/m1/s1
InChIKeyWMMGVWOSUQSYLL-SECBINFHSA-N
XLogP1.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
The IUPAC name of 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate (CID 129163844) is 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate is CCOC(=O)C1=C(C(=O)OCC)C[C@H](C(=O)OC)C=C1.
What is the InChIKey of 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
The InChIKey is WMMGVWOSUQSYLL-SECBINFHSA-N. The full InChI is InChI=1S/C14H18O6/c1-4-19-13(16)10-7-6-9(12(15)18-3)8-11(10)14(17)20-5-2/h6-7,9H,4-5,8H2,1-3H3/t9-/m1/s1.
What are the key properties of 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate?
1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate has a molecular weight of 282.29 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-diethyl 4-O-methyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate is sourced from PubChem (CID 129163844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).