methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate

C21H20O9 — CID 162969812

IUPACmethyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate
SMILESCOC(=O)C12OC1C1CC3C4(C)CC(c5ccoc5)OC45CC(OC5=O)C32C(=O)O1
InChIInChI=1S/C21H20O9/c1-18-6-11(9-3-4-26-8-9)29-19(18)7-13(28-15(19)22)20-12(18)5-10(27-16(20)23)14-21(20,30-14)17(24)25-2/h3-4,8,10-14H,5-7H2,1-2H3
InChIKeyFZLCCQVZOOLAJI-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.06
Rot. Bonds2

About methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate

methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate (PubChem CID 162969812) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate.

Molecular Properties

Compound Namemethyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate
PubChem CID162969812
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Namemethyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate
SMILESCOC(=O)C12OC1C1CC3C4(C)CC(c5ccoc5)OC45CC(OC5=O)C32C(=O)O1
InChIInChI=1S/C21H20O9/c1-18-6-11(9-3-4-26-8-9)29-19(18)7-13(28-15(19)22)20-12(18)5-10(27-16(20)23)14-21(20,30-14)17(24)25-2/h3-4,8,10-14H,5-7H2,1-2H3
InChIKeyFZLCCQVZOOLAJI-UHFFFAOYSA-N
XLogP1.06
TPSA113.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate with MolForge

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Related Compounds

(1S,3R,5S,6R,8R,11S,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione
CID 101297631
(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione
CID 163188236
methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate
CID 71473354
methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 10950875
dimethyl 2'-(furan-3-yl)-4a,6-dimethyl-4'-oxospiro[7,8-dihydro-6H-naphthalene-5,3'-oxetane]-1,8a-dicarboxylate
CID 162872798
methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate
CID 162906275
dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932
methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate
CID 163673951
dimethyl (1S,2S,4aR,5S,5'R,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 51692856
(1S,3S,5S,5'S,6R,7R,9R,10R)-5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 636452
5'-(furan-3-yl)-3-hydroxy-7-methylspiro[12,14-dioxatetracyclo[7.4.1.01,10.05,10]tetradecane-6,3'-oxolane]-2',13-dione
CID 5259856
[(1R,2R,4S,11R,13R,15R)-15-(furan-3-yl)-13-methyl-7,17-dioxo-6,16,18-trioxapentacyclo[9.6.1.01,13.04,8.04,12]octadec-8-en-2-yl] acetate
CID 59052872

Frequently Asked Questions

What is the IUPAC name of methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate?
The IUPAC name of methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate (CID 162969812) is methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate.
What is the SMILES notation for methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate?
The canonical SMILES for methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate is COC(=O)C12OC1C1CC3C4(C)CC(c5ccoc5)OC45CC(OC5=O)C32C(=O)O1.
What is the InChIKey of methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate?
The InChIKey is FZLCCQVZOOLAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-18-6-11(9-3-4-26-8-9)29-19(18)7-13(28-15(19)22)20-12(18)5-10(27-16(20)23)14-21(20,30-14)17(24)25-2/h3-4,8,10-14H,5-7H2,1-2H3.
What are the key properties of methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate?
methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate has a molecular weight of 416.38 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(furan-3-yl)-9-methyl-4,16-dioxo-3,6,14,17-tetraoxahexacyclo[10.3.2.12,5.01,10.05,9.013,15]octadecane-15-carboxylate is sourced from PubChem (CID 162969812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).