(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione

C20H20O5 — CID 162915943

IUPAC(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione
SMILESC[C@]12C[C@@H](c3ccoc3)OC=C1C(=O)C[C@@]13COC(=O)C1=CCC[C@@H]32
InChIInChI=1S/C20H20O5/c1-19-8-16(12-5-6-23-9-12)24-10-14(19)15(21)7-20-11-25-18(22)13(20)3-2-4-17(19)20/h3,5-6,9-10,16-17H,2,4,7-8,11H2,1H3/t16-,17+,19-,20+/m0/s1
InChIKeyJSJGGYMCEWCMES-KVPLUYHFSA-N
MW340.38 g/mol
LogP3.48
Rot. Bonds1

About (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione

(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione (PubChem CID 162915943) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione.

Molecular Properties

Compound Name(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione
PubChem CID162915943
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione
SMILESC[C@]12C[C@@H](c3ccoc3)OC=C1C(=O)C[C@@]13COC(=O)C1=CCC[C@@H]32
InChIInChI=1S/C20H20O5/c1-19-8-16(12-5-6-23-9-12)24-10-14(19)15(21)7-20-11-25-18(22)13(20)3-2-4-17(19)20/h3,5-6,9-10,16-17H,2,4,7-8,11H2,1H3/t16-,17+,19-,20+/m0/s1
InChIKeyJSJGGYMCEWCMES-KVPLUYHFSA-N
XLogP3.48
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione with MolForge

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Related Compounds

(1S,4R,7S,9S,11S,12S)-9-(furan-3-yl)-6,8,18-trioxapentacyclo[10.7.0.01,16.04,11.07,11]nonadec-15-ene-5,17-dione
CID 14138932
(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
CID 14262615
(5'S,6aS,7S,8S,10R,10aR)-5'-(furan-3-yl)-8,10-dihydroxy-8-methylspiro[1,5,6,6a,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 12011159
(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
7-[2-(furan-3-yl)ethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 14262616
2-(furan-3-yl)-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione
CID 56671447
(5'S,6aS,7R,8R,10R,10aR)-10-acetyl-5'-(furan-3-yl)-8-methylspiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 101262485
(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
[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 162902846
[(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
(3aS,4R)-3a-[2-[2-(furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]ethyl]-4-hydroxy-3,4,5,6-tetrahydro-2-benzofuran-1-one
CID 51034944
2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-2,6,10,10a-tetrahydro-1H-benzo[f]isochromene-4,7-dione
CID 162867627

Frequently Asked Questions

What is the IUPAC name of (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione?
The IUPAC name of (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione (CID 162915943) is (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione.
What is the SMILES notation for (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione?
The canonical SMILES for (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione is C[C@]12C[C@@H](c3ccoc3)OC=C1C(=O)C[C@@]13COC(=O)C1=CCC[C@@H]32.
What is the InChIKey of (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione?
The InChIKey is JSJGGYMCEWCMES-KVPLUYHFSA-N. The full InChI is InChI=1S/C20H20O5/c1-19-8-16(12-5-6-23-9-12)24-10-14(19)15(21)7-20-11-25-18(22)13(20)3-2-4-17(19)20/h3,5-6,9-10,16-17H,2,4,7-8,11H2,1H3/t16-,17+,19-,20+/m0/s1.
What are the key properties of (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione?
(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione has a molecular weight of 340.38 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione is sourced from PubChem (CID 162915943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).