dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate

C17H22O7 — CID 132565459

IUPACdimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@@H](C=C(C=C(C)C)[C@H]2OC(C)=O)[C@@H]1C(=O)OC
InChIInChI=1S/C17H22O7/c1-8(2)6-10-7-11-12(16(19)21-4)13(17(20)22-5)15(24-11)14(10)23-9(3)18/h6-7,11-15H,1-5H3/t11-,12-,13-,14+,15-/m0/s1
InChIKeyAXVPTMKUVNVSAR-LXFSFDBISA-N
MW338.36 g/mol
LogP1.17
Rot. Bonds4

About dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate

dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate (PubChem CID 132565459) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate
PubChem CID132565459
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Namedimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2O[C@@H](C=C(C=C(C)C)[C@H]2OC(C)=O)[C@@H]1C(=O)OC
InChIInChI=1S/C17H22O7/c1-8(2)6-10-7-11-12(16(19)21-4)13(17(20)22-5)15(24-11)14(10)23-9(3)18/h6-7,11-15H,1-5H3/t11-,12-,13-,14+,15-/m0/s1
InChIKeyAXVPTMKUVNVSAR-LXFSFDBISA-N
XLogP1.17
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
dimethyl (1R,2S,3R,4R,5R,6S)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 98524027
[(2R,3R)-2-methyl-4-oxo-2,3-dihydropyran-3-yl] acetate
CID 131843119
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
[(3R,3aS,5R,6S,6aS)-5,6-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 100977147
dimethyl 3-(2-methylprop-1-enyl)cyclopropane-1,2-dicarboxylate
CID 564431
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
methyl (1S,5S)-5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate
CID 11770157
methyl 5-acetyloxy-3-ethylcyclohex-3-ene-1-carboxylate
CID 71348965
(5-acetyloxy-4-oxo-2-prop-1-enylcyclopent-2-en-1-yl) acetate
CID 75168992
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate?
The IUPAC name of dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate (CID 132565459) is dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate is COC(=O)[C@@H]1[C@@H]2O[C@@H](C=C(C=C(C)C)[C@H]2OC(C)=O)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate?
The InChIKey is AXVPTMKUVNVSAR-LXFSFDBISA-N. The full InChI is InChI=1S/C17H22O7/c1-8(2)6-10-7-11-12(16(19)21-4)13(17(20)22-5)15(24-11)14(10)23-9(3)18/h6-7,11-15H,1-5H3/t11-,12-,13-,14+,15-/m0/s1.
What are the key properties of dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate?
dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate has a molecular weight of 338.36 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4R,5S,6S,7R)-4-acetyloxy-3-(2-methylprop-1-enyl)-8-oxabicyclo[3.2.1]oct-2-ene-6,7-dicarboxylate is sourced from PubChem (CID 132565459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).