tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate

C23H32O6 — CID 102011499

IUPACtert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate
SMILESCCCC/C=C/CC1=C(CO)C(=O)C2OC2(C/C=C(\C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H32O6/c1-6-7-8-9-10-11-16-17(14-24)18(25)20-23(28-20,19(16)26)13-12-15(2)21(27)29-22(3,4)5/h9-10,12,20,24H,6-8,11,13-14H2,1-5H3/b10-9+,15-12+
InChIKeyIQCUHJHYCXACJT-MKQCFFQWSA-N
MW404.50 g/mol
LogP3.38
Rot. Bonds9

About tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate

tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate (PubChem CID 102011499) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate
PubChem CID102011499
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Nametert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate
SMILESCCCC/C=C/CC1=C(CO)C(=O)C2OC2(C/C=C(\C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H32O6/c1-6-7-8-9-10-11-16-17(14-24)18(25)20-23(28-20,19(16)26)13-12-15(2)21(27)29-22(3,4)5/h9-10,12,20,24H,6-8,11,13-14H2,1-5H3/b10-9+,15-12+
InChIKeyIQCUHJHYCXACJT-MKQCFFQWSA-N
XLogP3.38
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate?
The IUPAC name of tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate (CID 102011499) is tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate is CCCC/C=C/CC1=C(CO)C(=O)C2OC2(C/C=C(\C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate?
The InChIKey is IQCUHJHYCXACJT-MKQCFFQWSA-N. The full InChI is InChI=1S/C23H32O6/c1-6-7-8-9-10-11-16-17(14-24)18(25)20-23(28-20,19(16)26)13-12-15(2)21(27)29-22(3,4)5/h9-10,12,20,24H,6-8,11,13-14H2,1-5H3/b10-9+,15-12+.
What are the key properties of tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate?
tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate has a molecular weight of 404.50 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 102011499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).