tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate

C18H22O9 — CID 10691288

IUPACtetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
SMILESCOC(=O)C1CC2=C(CC1C(=O)OC)[C@@H]1O[C@H]2[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H22O9/c1-23-15(19)9-5-7-8(6-10(9)16(20)24-2)14-12(18(22)26-4)11(13(7)27-14)17(21)25-3/h9-14H,5-6H2,1-4H3/t9?,10?,11-,12-,13-,14+/m1/s1
InChIKeyLOUVKYRUPCJIHP-IJIPSMSCSA-N
MW382.37 g/mol
LogP0.01
Rot. Bonds4

About tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate

tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate (PubChem CID 10691288) has the molecular formula C18H22O9 and a molecular weight of 382.37 g/mol. Its IUPAC name is tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
PubChem CID10691288
Molecular FormulaC18H22O9
Molecular Weight382.37 g/mol
Exact Mass382.13
IUPAC Nametetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
SMILESCOC(=O)C1CC2=C(CC1C(=O)OC)[C@@H]1O[C@H]2[C@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H22O9/c1-23-15(19)9-5-7-8(6-10(9)16(20)24-2)14-12(18(22)26-4)11(13(7)27-14)17(21)25-3/h9-14H,5-6H2,1-4H3/t9?,10?,11-,12-,13-,14+/m1/s1
InChIKeyLOUVKYRUPCJIHP-IJIPSMSCSA-N
XLogP0.01
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tetramethyl 11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 14784377
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
CID 10804569
dimethyl (2R,5S,6R,7R,7aS)-5-methyl-2-phenyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-6,7-dicarboxylate
CID 102006500
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl 1,2,3,4-tetrahydrodibenzo-p-dioxin-2,3-dicarboxylate
CID 134913080
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate?
The IUPAC name of tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate (CID 10691288) is tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate.
What is the SMILES notation for tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate?
The canonical SMILES for tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate is COC(=O)C1CC2=C(CC1C(=O)OC)[C@@H]1O[C@H]2[C@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate?
The InChIKey is LOUVKYRUPCJIHP-IJIPSMSCSA-N. The full InChI is InChI=1S/C18H22O9/c1-23-15(19)9-5-7-8(6-10(9)16(20)24-2)14-12(18(22)26-4)11(13(7)27-14)17(21)25-3/h9-14H,5-6H2,1-4H3/t9?,10?,11-,12-,13-,14+/m1/s1.
What are the key properties of tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate?
tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate has a molecular weight of 382.37 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate is sourced from PubChem (CID 10691288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).