trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate

C18H22O8 — CID 101455336

IUPACtrimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate
SMILESCOC(=O)/C(C)=C/CCCC(C(=O)OC)(C(=O)OC)c1cccc(=O)o1
InChIInChI=1S/C18H22O8/c1-12(15(20)23-2)8-5-6-11-18(16(21)24-3,17(22)25-4)13-9-7-10-14(19)26-13/h7-10H,5-6,11H2,1-4H3/b12-8+
InChIKeyCVRMJNAVABGTLT-XYOKQWHBSA-N
MW366.37 g/mol
LogP1.51
Rot. Bonds8

About trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate

trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate (PubChem CID 101455336) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate
PubChem CID101455336
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Nametrimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate
SMILESCOC(=O)/C(C)=C/CCCC(C(=O)OC)(C(=O)OC)c1cccc(=O)o1
InChIInChI=1S/C18H22O8/c1-12(15(20)23-2)8-5-6-11-18(16(21)24-3,17(22)25-4)13-9-7-10-14(19)26-13/h7-10H,5-6,11H2,1-4H3/b12-8+
InChIKeyCVRMJNAVABGTLT-XYOKQWHBSA-N
XLogP1.51
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Xylaripyone F
CID 170989624
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CID 71573469
diethyl (3E,4E)-3,4-bis(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
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Dimethyl 5-methyl-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 102202447
Dimethyl 4,4-bis(ethoxycarbonyl)-1,2-cyclopentanediylidenediacetate
CID 129723659
Dimethyl 10-deuterio-11-methylidene-3-oxospiro[5.5]undeca-1,4,9-triene-8,8-dicarboxylate
CID 135029238
Dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate
CID 135061887
Dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 177498956
6-Hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 67832861
Sodium 6-hexanoyloxy-3,3,5-trimethylcyclohexa-1,5-diene-1-carboxylate
CID 69676707
6-Hexanoyloxy-2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 70185513

Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate?
The IUPAC name of trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate (CID 101455336) is trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate.
What is the SMILES notation for trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate?
The canonical SMILES for trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate is COC(=O)/C(C)=C/CCCC(C(=O)OC)(C(=O)OC)c1cccc(=O)o1.
What is the InChIKey of trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate?
The InChIKey is CVRMJNAVABGTLT-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H22O8/c1-12(15(20)23-2)8-5-6-11-18(16(21)24-3,17(22)25-4)13-9-7-10-14(19)26-13/h7-10H,5-6,11H2,1-4H3/b12-8+.
What are the key properties of trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate?
trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate has a molecular weight of 366.37 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate is sourced from PubChem (CID 101455336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).