methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate

C15H20O7 — CID 101026417

IUPACmethyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1CCO[C@@H]12
InChIInChI=1S/C15H20O7/c1-18-12(16)9-7-14(19-2)11-8(5-6-22-11)10(9)15(20-3,21-4)13(14)17/h7-8,10-11H,5-6H2,1-4H3/t8-,10-,11-,14+/m0/s1
InChIKeyCRTARFLNCUKVRE-GEEFMHANSA-N
MW312.32 g/mol
LogP0.08
Rot. Bonds4

About methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate

methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate (PubChem CID 101026417) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
PubChem CID101026417
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namemethyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate
SMILESCOC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1CCO[C@@H]12
InChIInChI=1S/C15H20O7/c1-18-12(16)9-7-14(19-2)11-8(5-6-22-11)10(9)15(20-3,21-4)13(14)17/h7-8,10-11H,5-6H2,1-4H3/t8-,10-,11-,14+/m0/s1
InChIKeyCRTARFLNCUKVRE-GEEFMHANSA-N
XLogP0.08
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate?
The IUPAC name of methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate (CID 101026417) is methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate?
The canonical SMILES for methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate is COC(=O)C1=C[C@]2(OC)C(=O)C(OC)(OC)[C@H]1[C@@H]1CCO[C@@H]12.
What is the InChIKey of methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate?
The InChIKey is CRTARFLNCUKVRE-GEEFMHANSA-N. The full InChI is InChI=1S/C15H20O7/c1-18-12(16)9-7-14(19-2)11-8(5-6-22-11)10(9)15(20-3,21-4)13(14)17/h7-8,10-11H,5-6H2,1-4H3/t8-,10-,11-,14+/m0/s1.
What are the key properties of methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate?
methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6S,7S)-1,11,11-trimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-8-carboxylate is sourced from PubChem (CID 101026417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).