4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate

C18H22O8 — CID 134980720

IUPAC4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@H]3C=C(C(=O)OC)[C@H](C(OC)(OC)C3=O)[C@@]2(C)O1
InChIInChI=1S/C18H22O8/c1-6-25-16(21)12-8-11-9-7-10(15(20)22-3)13(17(11,2)26-12)18(23-4,24-5)14(9)19/h7-9,11,13H,6H2,1-5H3/t9-,11+,13+,17+/m1/s1
InChIKeyHKUBARZPSNTDKE-RDFWBEMPSA-N
MW366.37 g/mol
LogP0.76
Rot. Bonds5

About 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate

4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate (PubChem CID 134980720) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate
PubChem CID134980720
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate
SMILESCCOC(=O)C1=C[C@H]2[C@H]3C=C(C(=O)OC)[C@H](C(OC)(OC)C3=O)[C@@]2(C)O1
InChIInChI=1S/C18H22O8/c1-6-25-16(21)12-8-11-9-7-10(15(20)22-3)13(17(11,2)26-12)18(23-4,24-5)14(9)19/h7-9,11,13H,6H2,1-5H3/t9-,11+,13+,17+/m1/s1
InChIKeyHKUBARZPSNTDKE-RDFWBEMPSA-N
XLogP0.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate?
The IUPAC name of 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate (CID 134980720) is 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate?
The canonical SMILES for 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate is CCOC(=O)C1=C[C@H]2[C@H]3C=C(C(=O)OC)[C@H](C(OC)(OC)C3=O)[C@@]2(C)O1.
What is the InChIKey of 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate?
The InChIKey is HKUBARZPSNTDKE-RDFWBEMPSA-N. The full InChI is InChI=1S/C18H22O8/c1-6-25-16(21)12-8-11-9-7-10(15(20)22-3)13(17(11,2)26-12)18(23-4,24-5)14(9)19/h7-9,11,13H,6H2,1-5H3/t9-,11+,13+,17+/m1/s1.
What are the key properties of 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate?
4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate has a molecular weight of 366.37 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 9-O-methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-4,9-dicarboxylate is sourced from PubChem (CID 134980720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).