ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate

C15H20O6 — CID 14523818

IUPACethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C2C[C@@H](OC)O[C@@H]3COC(=O)[C@@H]1[C@H]23
InChIInChI=1S/C15H20O6/c1-3-19-14(16)9-5-4-8-6-11(18-2)21-10-7-20-15(17)13(9)12(8)10/h4,9-13H,3,5-7H2,1-2H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyNZSZPTRBANKLKK-LBELIVKGSA-N
MW296.32 g/mol
LogP1.05
Rot. Bonds3

About ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate

ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate (PubChem CID 14523818) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate
PubChem CID14523818
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Nameethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C2C[C@@H](OC)O[C@@H]3COC(=O)[C@@H]1[C@H]23
InChIInChI=1S/C15H20O6/c1-3-19-14(16)9-5-4-8-6-11(18-2)21-10-7-20-15(17)13(9)12(8)10/h4,9-13H,3,5-7H2,1-2H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyNZSZPTRBANKLKK-LBELIVKGSA-N
XLogP1.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate?
The IUPAC name of ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate (CID 14523818) is ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate.
What is the SMILES notation for ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate?
The canonical SMILES for ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate is CCOC(=O)[C@@H]1CC=C2C[C@@H](OC)O[C@@H]3COC(=O)[C@@H]1[C@H]23.
What is the InChIKey of ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate?
The InChIKey is NZSZPTRBANKLKK-LBELIVKGSA-N. The full InChI is InChI=1S/C15H20O6/c1-3-19-14(16)9-5-4-8-6-11(18-2)21-10-7-20-15(17)13(9)12(8)10/h4,9-13H,3,5-7H2,1-2H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate?
ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,8R,9R,13R)-3-methoxy-10-oxo-2,11-dioxatricyclo[7.3.1.05,13]tridec-5-ene-8-carboxylate is sourced from PubChem (CID 14523818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).