6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one

C26H30O3 — CID 78114870

IUPAC6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one
SMILESCC12C=CC(=O)C3(C)C1C(=CC1(C)C4=CCC(c5ccoc5)C4(C)CCC13)OC2
InChIInChI=1S/C26H30O3/c1-23-10-8-21(27)26(4)20-7-11-24(2)17(16-9-12-28-14-16)5-6-19(24)25(20,3)13-18(22(23)26)29-15-23/h6,8-10,12-14,17,20,22H,5,7,11,15H2,1-4H3
InChIKeyZDBMCXFUQGNBLR-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.81
Rot. Bonds1

About 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one

6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one (PubChem CID 78114870) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one.

Molecular Properties

Compound Name6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one
PubChem CID78114870
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one
SMILESCC12C=CC(=O)C3(C)C1C(=CC1(C)C4=CCC(c5ccoc5)C4(C)CCC13)OC2
InChIInChI=1S/C26H30O3/c1-23-10-8-21(27)26(4)20-7-11-24(2)17(16-9-12-28-14-16)5-6-19(24)25(20,3)13-18(22(23)26)29-15-23/h6,8-10,12-14,17,20,22H,5,7,11,15H2,1-4H3
InChIKeyZDBMCXFUQGNBLR-UHFFFAOYSA-N
XLogP5.81
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one with MolForge

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Related Compounds

[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
CID 71567279
6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,12(19),16-triene-11,18-dione
CID 163039061
(5S,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162852054
(1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one
CID 177431225
(5R,8R,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 10916190
(5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 71421379
[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 162880289
(1R,2R,5S,6R,10R,13S,16S)-6-(furan-3-yl)-5,10,14,14-tetramethyl-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-8-ene-11,18-dione
CID 162976565
(1R,2R,5S,6R,10R,13R,16S)-6-(furan-3-yl)-5,10,14,14-tetramethyl-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-8-ene-11,18-dione
CID 102117202
6-(furan-3-yl)-5,10,14,14-tetramethyl-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-8-ene-11,18-dione
CID 3658985
(1R,2R,5S,6R,10S,13S,16R)-6-(furan-3-yl)-5,10,14,14-tetramethyl-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-8-ene-11,18-dione
CID 162976564
methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate
CID 163031015

Frequently Asked Questions

What is the IUPAC name of 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one?
The IUPAC name of 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one (CID 78114870) is 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one.
What is the SMILES notation for 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one?
The canonical SMILES for 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one is CC12C=CC(=O)C3(C)C1C(=CC1(C)C4=CCC(c5ccoc5)C4(C)CCC13)OC2.
What is the InChIKey of 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one?
The InChIKey is ZDBMCXFUQGNBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-23-10-8-21(27)26(4)20-7-11-24(2)17(16-9-12-28-14-16)5-6-19(24)25(20,3)13-18(22(23)26)29-15-23/h6,8-10,12-14,17,20,22H,5,7,11,15H2,1-4H3.
What are the key properties of 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one?
6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one has a molecular weight of 390.52 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one is sourced from PubChem (CID 78114870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).