dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C17H24O7 — CID 11198586

IUPACdimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)CCCC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C17H24O7/c1-4-23-12(18)7-5-6-9-17-10-8-11(24-17)13(15(19)21-2)14(17)16(20)22-3/h8,10-11,13-14H,4-7,9H2,1-3H3/t11-,13-,14+,17+/m1/s1
InChIKeyCCIBBLQSNAEFOX-CVGURMSBSA-N
MW340.37 g/mol
LogP1.40
Rot. Bonds8

About dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 11198586) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID11198586
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Namedimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)CCCC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C17H24O7/c1-4-23-12(18)7-5-6-9-17-10-8-11(24-17)13(15(19)21-2)14(17)16(20)22-3/h8,10-11,13-14H,4-7,9H2,1-3H3/t11-,13-,14+,17+/m1/s1
InChIKeyCCIBBLQSNAEFOX-CVGURMSBSA-N
XLogP1.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate 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 dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 11198586) is dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)CCCC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)OC)[C@H]2C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is CCIBBLQSNAEFOX-CVGURMSBSA-N. The full InChI is InChI=1S/C17H24O7/c1-4-23-12(18)7-5-6-9-17-10-8-11(24-17)13(15(19)21-2)14(17)16(20)22-3/h8,10-11,13-14H,4-7,9H2,1-3H3/t11-,13-,14+,17+/m1/s1.
What are the key properties of dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 340.37 g/mol, XLogP of 1.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 11198586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).