diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate

C20H26O5 — CID 135009911

IUPACdiethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CC3O[C@]2(C=C2CCCC=C23)C1
InChIInChI=1S/C20H26O5/c1-3-23-17(21)19(18(22)24-4-2)11-14-9-16-15-8-6-5-7-13(15)10-20(14,12-19)25-16/h8,10,14,16H,3-7,9,11-12H2,1-2H3/t14-,16?,20+/m0/s1
InChIKeyFUPKHRYKOAIVSF-MEYYYXTJSA-N
MW346.42 g/mol
LogP3.09
Rot. Bonds4

About diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate

diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate (PubChem CID 135009911) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate
PubChem CID135009911
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namediethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CC3O[C@]2(C=C2CCCC=C23)C1
InChIInChI=1S/C20H26O5/c1-3-23-17(21)19(18(22)24-4-2)11-14-9-16-15-8-6-5-7-13(15)10-20(14,12-19)25-16/h8,10,14,16H,3-7,9,11-12H2,1-2H3/t14-,16?,20+/m0/s1
InChIKeyFUPKHRYKOAIVSF-MEYYYXTJSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,6S)-3,6-dimethyl-5-methylidene-2H-pyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 134136778
(1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid
CID 25058131
dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 11957799
dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 101409336
diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
CID 102286659
diethyl (1R,5S,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
CID 102286662
dimethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 134942099
dimethyl (1R,2R,8S)-1,8-dimethyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 135067660
diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 139115708
1,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxylic acid, 2-(4-methylcyclohex-3-enyl)propyl ester
CID 565135
(1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
CID 58681988
(1R,8R,9S,11R,12S)-8-ethyl-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxatetracyclo[9.3.2.01,10.02,8]hexadec-13-ene-9-carboxylic acid
CID 90084191

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate?
The IUPAC name of diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate (CID 135009911) is diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate.
What is the SMILES notation for diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate?
The canonical SMILES for diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2CC3O[C@]2(C=C2CCCC=C23)C1.
What is the InChIKey of diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate?
The InChIKey is FUPKHRYKOAIVSF-MEYYYXTJSA-N. The full InChI is InChI=1S/C20H26O5/c1-3-23-17(21)19(18(22)24-4-2)11-14-9-16-15-8-6-5-7-13(15)10-20(14,12-19)25-16/h8,10,14,16H,3-7,9,11-12H2,1-2H3/t14-,16?,20+/m0/s1.
What are the key properties of diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate?
diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate has a molecular weight of 346.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene-13,13-dicarboxylate is sourced from PubChem (CID 135009911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).