triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate

C22H30O7 — CID 102341070

IUPACtriethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate
SMILESCCOC(=O)[C@@H]1CCC2=CCC(C(=O)OCC)(C(=O)OCC)CC2=C2COC[C@H]21
InChIInChI=1S/C22H30O7/c1-4-27-19(23)15-8-7-14-9-10-22(20(24)28-5-2,21(25)29-6-3)11-16(14)18-13-26-12-17(15)18/h9,15,17H,4-8,10-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyIWYRQSBVSQKEFN-WBVHZDCISA-N
MW406.48 g/mol
LogP2.74
Rot. Bonds6

About triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate

triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate (PubChem CID 102341070) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate.

Molecular Properties

Compound Nametriethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate
PubChem CID102341070
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Nametriethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate
SMILESCCOC(=O)[C@@H]1CCC2=CCC(C(=O)OCC)(C(=O)OCC)CC2=C2COC[C@H]21
InChIInChI=1S/C22H30O7/c1-4-27-19(23)15-8-7-14-9-10-22(20(24)28-5-2,21(25)29-6-3)11-16(14)18-13-26-12-17(15)18/h9,15,17H,4-8,10-13H2,1-3H3/t15-,17+/m1/s1
InChIKeyIWYRQSBVSQKEFN-WBVHZDCISA-N
XLogP2.74
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 11514854
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CID 101200576
Diethyl 3-(acetyloxymethyl)-4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 101200577
Dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate
CID 134982627
dimethyl 4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 10516713
dimethyl 3-methyl-4,5-dimethylidene-6,8-dihydro-1H-isochromene-7,7-dicarboxylate
CID 10565562
[(1R,9S)-1-(2,6-dimethylheptyl)-6-methylidene-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate
CID 118881747
Dimethyl 4,5-dimethylidene-1,6,7,9-tetrahydrocyclohepta[c]pyran-8,8-dicarboxylate
CID 10827476
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-[(E)-hex-2-en-2-yl]-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
CID 10883332
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-prop-1-en-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
CID 10892985
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-butan-2-yl-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
CID 10893491
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
CID 10893805

Frequently Asked Questions

What is the IUPAC name of triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate?
The IUPAC name of triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate (CID 102341070) is triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate.
What is the SMILES notation for triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate?
The canonical SMILES for triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate is CCOC(=O)[C@@H]1CCC2=CCC(C(=O)OCC)(C(=O)OCC)CC2=C2COC[C@H]21.
What is the InChIKey of triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate?
The InChIKey is IWYRQSBVSQKEFN-WBVHZDCISA-N. The full InChI is InChI=1S/C22H30O7/c1-4-27-19(23)15-8-7-14-9-10-22(20(24)28-5-2,21(25)29-6-3)11-16(14)18-13-26-12-17(15)18/h9,15,17H,4-8,10-13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate?
triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate has a molecular weight of 406.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (6S,7R)-4-oxatricyclo[8.4.0.02,6]tetradeca-1,10-diene-7,13,13-tricarboxylate is sourced from PubChem (CID 102341070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).