(1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione

C20H20O6 — CID 163007138

IUPAC(1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione
SMILESC[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@H]1CCC1=C(C=CCC2=O)C(=O)OC1
InChIInChI=1S/C20H20O6/c1-20-9-16(13-7-8-24-10-13)26-19(23)15(20)6-5-12-11-25-18(22)14(12)3-2-4-17(20)21/h2-3,7-8,10,15-16H,4-6,9,11H2,1H3/t15-,16+,20-/m1/s1
InChIKeyVGBNOFOWNHRFOS-GQIGUUNPSA-N
MW356.37 g/mol
LogP3.05
Rot. Bonds1

About (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione

(1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione (PubChem CID 163007138) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione.

Molecular Properties

Compound Name(1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione
PubChem CID163007138
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione
SMILESC[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@H]1CCC1=C(C=CCC2=O)C(=O)OC1
InChIInChI=1S/C20H20O6/c1-20-9-16(13-7-8-24-10-13)26-19(23)15(20)6-5-12-11-25-18(22)14(12)3-2-4-17(20)21/h2-3,7-8,10,15-16H,4-6,9,11H2,1H3/t15-,16+,20-/m1/s1
InChIKeyVGBNOFOWNHRFOS-GQIGUUNPSA-N
XLogP3.05
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione with MolForge

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Related Compounds

2-(furan-3-yl)-6a,10b-dimethyl-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-4,7-dione
CID 162877796
(1S,4R,7R,9R,10R,11S)-7-(furan-3-yl)-11-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162984806
(7S)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one
CID 138113973
(7S,8E,10Z)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one
CID 154790536
(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162965640
2-(furan-3-yl)-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione
CID 56671447
(6aS,7R,9S,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
CID 143111724
(6aS,7R,9R,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;ethane
CID 143111696
(1S,4S,7R,9R,10S,14R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione
CID 101030480
(6aR,10S,10bR)-7-acetyl-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-4-one
CID 143111717
(2R,4aR,6aR,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,10a-hexahydrobenzo[f]isochromene-7-carboxylic acid
CID 14635578
(2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
CID 143379905

Frequently Asked Questions

What is the IUPAC name of (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione?
The IUPAC name of (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione (CID 163007138) is (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione.
What is the SMILES notation for (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione?
The canonical SMILES for (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione is C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@H]1CCC1=C(C=CCC2=O)C(=O)OC1.
What is the InChIKey of (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione?
The InChIKey is VGBNOFOWNHRFOS-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H20O6/c1-20-9-16(13-7-8-24-10-13)26-19(23)15(20)6-5-12-11-25-18(22)14(12)3-2-4-17(20)21/h2-3,7-8,10,15-16H,4-6,9,11H2,1H3/t15-,16+,20-/m1/s1.
What are the key properties of (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione?
(1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione has a molecular weight of 356.37 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,15S)-15-(furan-3-yl)-13-methyl-6,16-dioxatricyclo[11.4.0.04,8]heptadeca-4(8),9-diene-7,12,17-trione is sourced from PubChem (CID 163007138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).