methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate

C16H22O5 — CID 10924359

IUPACmethyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESC=C(C)[C@]1(C)C[C@@H]2C(C(=O)OC)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C16H22O5/c1-9(2)15(3)8-12-10(14(18)19-4)7-11(15)13(17)16(12,20-5)21-6/h7,11-12H,1,8H2,2-6H3/t11-,12+,15-/m0/s1
InChIKeyQHQYNDCDXIIWOK-ZOWXZIJZSA-N
MW294.35 g/mol
LogP1.88
Rot. Bonds4

About methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate

methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 10924359) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID10924359
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESC=C(C)[C@]1(C)C[C@@H]2C(C(=O)OC)=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C16H22O5/c1-9(2)15(3)8-12-10(14(18)19-4)7-11(15)13(17)16(12,20-5)21-6/h7,11-12H,1,8H2,2-6H3/t11-,12+,15-/m0/s1
InChIKeyQHQYNDCDXIIWOK-ZOWXZIJZSA-N
XLogP1.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2S,6S,7R)-4-acetyl-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 12079325
methyl (1S,2S,6S,7R)-10,10-dimethoxy-2,4-dimethyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 12079326
methyl (1S,2S,6S,7R)-10,10-dimethoxy-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 15425724
dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
CID 134925027
methyl (1S,2S,6S,7R)-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980306
methyl (1S,2S,6S,7R)-4-acetyl-10,10-dimethoxy-2-methyl-11-oxo-3-oxatricyclo[5.2.2.02,6]undeca-4,8-diene-9-carboxylate
CID 134980512
dimethyl (6S)-6,12-dihydroxy-1,4,6,12-tetramethyl-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
CID 177853883
methyl (1R,4R,8S)-8-[(E)-2-acetyloxyethenyl]-4,6,6-trimethoxy-5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 11121770
Methyl 3-methoxy-6-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85231475
Methyl 3-methoxy-10,10-dimethyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85273132
Methyl 3-methoxy-10-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85280907
Methyl 3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85308277

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 10924359) is methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate is C=C(C)[C@]1(C)C[C@@H]2C(C(=O)OC)=C[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is QHQYNDCDXIIWOK-ZOWXZIJZSA-N. The full InChI is InChI=1S/C16H22O5/c1-9(2)15(3)8-12-10(14(18)19-4)7-11(15)13(17)16(12,20-5)21-6/h7,11-12H,1,8H2,2-6H3/t11-,12+,15-/m0/s1.
What are the key properties of methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5R)-7,7-dimethoxy-5-methyl-8-oxo-5-prop-1-en-2-ylbicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10924359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).