methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C15H20O7 — CID 10519159

IUPACmethyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(C3OCCO3)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H20O7/c1-18-13(17)9-7-11-10(14-21-4-5-22-14)6-8(9)12(16)15(11,19-2)20-3/h6,8-9,11,14H,4-5,7H2,1-3H3/t8-,9-,11-/m0/s1
InChIKeyKXKVKTUPUIDLSH-QXEWZRGKSA-N
MW312.32 g/mol
LogP0.28
Rot. Bonds4

About methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 10519159) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID10519159
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Namemethyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(C3OCCO3)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C15H20O7/c1-18-13(17)9-7-11-10(14-21-4-5-22-14)6-8(9)12(16)15(11,19-2)20-3/h6,8-9,11,14H,4-5,7H2,1-3H3/t8-,9-,11-/m0/s1
InChIKeyKXKVKTUPUIDLSH-QXEWZRGKSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,4S)-8,8-dimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134923875
methyl (1R,2S,4S)-8,8-dimethoxy-6-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15830505
Methyl 3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-9-carboxylate
CID 100982224
Methyl 3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-9-carboxylate
CID 100982225
Methyl 3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-10-carboxylate
CID 100982227
methyl (1R,2R,6R,7R)-11,11-dimethoxy-10-oxo-3-oxatricyclo[5.2.2.02,6]undec-8-ene-9-carboxylate
CID 101086293
methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196029
methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196031
(1R,3R,6R,7R,10R)-1,3-dimethoxy-8,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10490111
methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10493285
(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 10494147
(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10561084

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 10519159) is methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C(C3OCCO3)=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is KXKVKTUPUIDLSH-QXEWZRGKSA-N. The full InChI is InChI=1S/C15H20O7/c1-18-13(17)9-7-11-10(14-21-4-5-22-14)6-8(9)12(16)15(11,19-2)20-3/h6,8-9,11,14H,4-5,7H2,1-3H3/t8-,9-,11-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 10519159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).