7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate

C17H20O7 — CID 11645718

IUPAC7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2CO[C@@]3(OC)C(=O)C=C[C@]1(C(=O)OC)[C@@H]23
InChIInChI=1S/C17H20O7/c1-4-23-14(19)11-6-5-10-9-24-17(22-3)12(18)7-8-16(11,13(10)17)15(20)21-2/h5-8,10-11,13H,4,9H2,1-3H3/t10-,11+,13+,16+,17-/m0/s1
InChIKeyZGOYHOJKZWVDRP-SYZQSMTHSA-N
MW336.34 g/mol
LogP0.64
Rot. Bonds4

About 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate

7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate (PubChem CID 11645718) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate
PubChem CID11645718
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C[C@H]2CO[C@@]3(OC)C(=O)C=C[C@]1(C(=O)OC)[C@@H]23
InChIInChI=1S/C17H20O7/c1-4-23-14(19)11-6-5-10-9-24-17(22-3)12(18)7-8-16(11,13(10)17)15(20)21-2/h5-8,10-11,13H,4,9H2,1-3H3/t10-,11+,13+,16+,17-/m0/s1
InChIKeyZGOYHOJKZWVDRP-SYZQSMTHSA-N
XLogP0.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate?
The IUPAC name of 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate (CID 11645718) is 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate.
What is the SMILES notation for 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate?
The canonical SMILES for 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate is CCOC(=O)[C@H]1C=C[C@H]2CO[C@@]3(OC)C(=O)C=C[C@]1(C(=O)OC)[C@@H]23.
What is the InChIKey of 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate?
The InChIKey is ZGOYHOJKZWVDRP-SYZQSMTHSA-N. The full InChI is InChI=1S/C17H20O7/c1-4-23-14(19)11-6-5-10-9-24-17(22-3)12(18)7-8-16(11,13(10)17)15(20)21-2/h5-8,10-11,13H,4,9H2,1-3H3/t10-,11+,13+,16+,17-/m0/s1.
What are the key properties of 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate?
7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate has a molecular weight of 336.34 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 8-O-methyl (1R,4R,7S,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-7,8-dicarboxylate is sourced from PubChem (CID 11645718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).