methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

C17H22O8 — CID 11121770

IUPACmethyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1C[C@H]2/C=C/OC(C)=O
InChIInChI=1S/C17H22O8/c1-10(18)25-7-6-11-8-13-12(14(19)21-2)9-16(11,22-3)15(20)17(13,23-4)24-5/h6-7,9,11,13H,8H2,1-5H3/b7-6+/t11-,13-,16+/m1/s1
InChIKeyUHFLRHDUPPRYKT-JOUBQZARSA-N
MW354.36 g/mol
LogP0.76
Rot. Bonds6

About methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate

methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 11121770) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID11121770
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Namemethyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1C[C@H]2/C=C/OC(C)=O
InChIInChI=1S/C17H22O8/c1-10(18)25-7-6-11-8-13-12(14(19)21-2)9-16(11,22-3)15(20)17(13,23-4)24-5/h6-7,9,11,13H,8H2,1-5H3/b7-6+/t11-,13-,16+/m1/s1
InChIKeyUHFLRHDUPPRYKT-JOUBQZARSA-N
XLogP0.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 11121770) is methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is COC(=O)C1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1C[C@H]2/C=C/OC(C)=O.
What is the InChIKey of methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is UHFLRHDUPPRYKT-JOUBQZARSA-N. The full InChI is InChI=1S/C17H22O8/c1-10(18)25-7-6-11-8-13-12(14(19)21-2)9-16(11,22-3)15(20)17(13,23-4)24-5/h6-7,9,11,13H,8H2,1-5H3/b7-6+/t11-,13-,16+/m1/s1.
What are the key properties of methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate?
methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11121770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).