(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

C20H20O6 — CID 14138932

IUPAC(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
SMILESO=C1OC[C@@]23CC[C@H]4C(=O)O[C@@H]5O[C@H](c6ccoc6)C[C@@]54[C@H]2CCC=C13
InChIInChI=1S/C20H20O6/c21-16-12-2-1-3-15-19(12,10-24-16)6-4-13-17(22)26-18-20(13,15)8-14(25-18)11-5-7-23-9-11/h2,5,7,9,13-15,18H,1,3-4,6,8,10H2/t13-,14-,15-,18-,19+,20+/m0/s1
InChIKeyDDPSPQFNPQHPCV-MXZSYGRSSA-N
MW356.37 g/mol
LogP2.90
Rot. Bonds1

About (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

(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 (PubChem CID 14138932) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14138932
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(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
SMILESO=C1OC[C@@]23CC[C@H]4C(=O)O[C@@H]5O[C@H](c6ccoc6)C[C@@]54[C@H]2CCC=C13
InChIInChI=1S/C20H20O6/c21-16-12-2-1-3-15-19(12,10-24-16)6-4-13-17(22)26-18-20(13,15)8-14(25-18)11-5-7-23-9-11/h2,5,7,9,13-15,18H,1,3-4,6,8,10H2/t13-,14-,15-,18-,19+,20+/m0/s1
InChIKeyDDPSPQFNPQHPCV-MXZSYGRSSA-N
XLogP2.90
TPSA74.97 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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
[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
(5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione
CID 118701317
methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 14635592
[(2'R,5'S,6aR,7S,8S,10aS)-5'-(furan-3-yl)-8-methyl-3,9-dioxospiro[1,6a,8,10-tetrahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2'-yl] acetate
CID 162907354
[(1S)-2-[(6aS,7S,8R,10aS)-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate
CID 162998456
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
[(2R,4aR,6aR,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-7-yl] trifluoromethanesulfonate
CID 11419498

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1OC[C@@]23CC[C@H]4C(=O)O[C@@H]5O[C@H](c6ccoc6)C[C@@]54[C@H]2CCC=C13.
What is the InChIKey of (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?
The InChIKey is DDPSPQFNPQHPCV-MXZSYGRSSA-N. The full InChI is InChI=1S/C20H20O6/c21-16-12-2-1-3-15-19(12,10-24-16)6-4-13-17(22)26-18-20(13,15)8-14(25-18)11-5-7-23-9-11/h2,5,7,9,13-15,18H,1,3-4,6,8,10H2/t13-,14-,15-,18-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14138932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).