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

C18H26O7 — CID 134980805

IUPACdimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)CCCC[C@@]12C=C[C@@](C)(O1)[C@@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C18H26O7/c1-5-24-12(19)8-6-7-9-18-11-10-17(2,25-18)13(15(20)22-3)14(18)16(21)23-4/h10-11,13-14H,5-9H2,1-4H3/t13-,14+,17-,18+/m1/s1
InChIKeyTWCIMRDXMQCAGA-NONVJHHQSA-N
MW354.40 g/mol
LogP1.79
Rot. Bonds8

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

dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 134980805) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID134980805
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Namedimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)CCCC[C@@]12C=C[C@@](C)(O1)[C@@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C18H26O7/c1-5-24-12(19)8-6-7-9-18-11-10-17(2,25-18)13(15(20)22-3)14(18)16(21)23-4/h10-11,13-14H,5-9H2,1-4H3/t13-,14+,17-,18+/m1/s1
InChIKeyTWCIMRDXMQCAGA-NONVJHHQSA-N
XLogP1.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-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)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 134980805) is dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-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)-4-methyl-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)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)CCCC[C@@]12C=C[C@@](C)(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)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is TWCIMRDXMQCAGA-NONVJHHQSA-N. The full InChI is InChI=1S/C18H26O7/c1-5-24-12(19)8-6-7-9-18-11-10-17(2,25-18)13(15(20)22-3)14(18)16(21)23-4/h10-11,13-14H,5-9H2,1-4H3/t13-,14+,17-,18+/m1/s1.
What are the key properties of dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2R,3S,4R)-1-(5-ethoxy-5-oxopentyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.79, 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)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 134980805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).