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

C16H22O7 — CID 10687569

IUPACmethyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(C3OCCO3)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C16H22O7/c1-15(14(18)19-2)8-11-9(13-22-5-6-23-13)7-10(15)12(17)16(11,20-3)21-4/h7,10-11,13H,5-6,8H2,1-4H3/t10-,11+,15+/m1/s1
InChIKeyTYMCLZZRQVEOJW-ZETOZRRWSA-N
MW326.35 g/mol
LogP0.67
Rot. Bonds4

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

methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 10687569) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-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-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID10687569
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Namemethyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H]2C(C3OCCO3)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C16H22O7/c1-15(14(18)19-2)8-11-9(13-22-5-6-23-13)7-10(15)12(17)16(11,20-3)21-4/h7,10-11,13H,5-6,8H2,1-4H3/t10-,11+,15+/m1/s1
InChIKeyTYMCLZZRQVEOJW-ZETOZRRWSA-N
XLogP0.67
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.67
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'}

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

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Related Compounds

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[(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate
CID 11327551
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 (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
8-(1-methoxyethoxy)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 141848746
methyl (1R,2S,3R,6R,8S,9R,13S,14R,17R)-3-acetyloxy-4-methoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate
CID 10342765
methyl (1R,2R,4S,6R,8S,9R,13S,14R,17R)-4-ethoxy-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-10,15-diene-17-carboxylate
CID 10452882
(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 10494147
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
(1S,2S,7S,8S)-7,11-bis(1,3-dioxolan-2-yl)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 10599721

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-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-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 10687569) is methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-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-2-methyl-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-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@@]1(C)C[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-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is TYMCLZZRQVEOJW-ZETOZRRWSA-N. The full InChI is InChI=1S/C16H22O7/c1-15(14(18)19-2)8-11-9(13-22-5-6-23-13)7-10(15)12(17)16(11,20-3)21-4/h7,10-11,13H,5-6,8H2,1-4H3/t10-,11+,15+/m1/s1.
What are the key properties of methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 0.67, 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-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 10687569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).