dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate

C24H22O6 — CID 14381395

IUPACdimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate
SMILESCOC(=O)C1C2C3=C4C5C(=O)C6C7C(C(=O)C3C57)C3C6C5C(C(=O)OC)C4C2C5C13
InChIInChI=1S/C24H22O6/c1-29-23(27)19-9-3-4-10(19)6-8-12(4)20(24(28)30-2)11(3)7-5(9)15-13-14(16(6)21(15)25)18(8)22(26)17(7)13/h3-5,7,9-20H,1-2H3
InChIKeyLMEBKEWNUCHHBR-UHFFFAOYSA-N
MW406.43 g/mol
LogP0.75
Rot. Bonds2

About dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate

dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate (PubChem CID 14381395) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate
PubChem CID14381395
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Namedimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate
SMILESCOC(=O)C1C2C3=C4C5C(=O)C6C7C(C(=O)C3C57)C3C6C5C(C(=O)OC)C4C2C5C13
InChIInChI=1S/C24H22O6/c1-29-23(27)19-9-3-4-10(19)6-8-12(4)20(24(28)30-2)11(3)7-5(9)15-13-14(16(6)21(15)25)18(8)22(26)17(7)13/h3-5,7,9-20H,1-2H3
InChIKeyLMEBKEWNUCHHBR-UHFFFAOYSA-N
XLogP0.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate with MolForge

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Related Compounds

Dimethyl decacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosa-4(17),12-diene-9,15-dicarboxylate
CID 134879540
Dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
CID 14381389
Dimethyl 13,18-dimethoxynonacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
CID 15046013
Dimethyl 13-methoxy-18-oxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
CID 15046014
Dimethyl undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosa-8,18-diene-1,6-dicarboxylate
CID 21597615
dimethyl (2R,5R,7S,10R,12S,15S,17R,20S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosa-8,18-diene-1,6-dicarboxylate
CID 10948715
dimethyl (2S,4R,7R,9S,12R,14S,17S,19R)-13,18-diiodononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icosa-1(20),10-diene-3,8-dicarboxylate
CID 11146602
(6,10-Dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate
CID 12574458
[(17R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate
CID 90482729
[(1R,2S,4S,9R,10R,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate
CID 98172999
[(1R,2S,4S,9R,10R,11S,15R,16S,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate
CID 98173000
[(1R,2S,4S,9R,10R,11S,15S,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate
CID 98173001

Frequently Asked Questions

What is the IUPAC name of dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate?
The IUPAC name of dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate (CID 14381395) is dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate.
What is the SMILES notation for dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate?
The canonical SMILES for dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate is COC(=O)C1C2C3=C4C5C(=O)C6C7C(C(=O)C3C57)C3C6C5C(C(=O)OC)C4C2C5C13.
What is the InChIKey of dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate?
The InChIKey is LMEBKEWNUCHHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-29-23(27)19-9-3-4-10(19)6-8-12(4)20(24(28)30-2)11(3)7-5(9)15-13-14(16(6)21(15)25)18(8)22(26)17(7)13/h3-5,7,9-20H,1-2H3.
What are the key properties of dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate?
dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate has a molecular weight of 406.43 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 13,18-dioxononacyclo[12.6.0.02,6.04,11.05,9.07,20.010,17.012,16.015,19]icos-1(20)-ene-3,8-dicarboxylate is sourced from PubChem (CID 14381395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).