methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate

C21H26O5 — CID 14635592

IUPACmethyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)C1=CCCC2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C
InChIInChI=1S/C21H26O5/c1-20-9-7-15-19(23)26-16(13-8-10-25-12-13)11-21(15,2)17(20)6-4-5-14(20)18(22)24-3/h5,8,10,12,15-17H,4,6-7,9,11H2,1-3H3
InChIKeyCCRPRTUMLVVFRR-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.20
Rot. Bonds2

About methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate

methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate (PubChem CID 14635592) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
PubChem CID14635592
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Namemethyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)C1=CCCC2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C
InChIInChI=1S/C21H26O5/c1-20-9-7-15-19(23)26-16(13-8-10-25-12-13)11-21(15,2)17(20)6-4-5-14(20)18(22)24-3/h5,8,10,12,15-17H,4,6-7,9,11H2,1-3H3
InChIKeyCCRPRTUMLVVFRR-UHFFFAOYSA-N
XLogP4.20
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,4aR,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 56951687
[(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
methyl (2R,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 162936946
methyl (2S,4aR,6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 163191642
(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
dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932
(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
methyl (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,10a-hexahydrobenzo[f]isochromene-7-carboxylate
CID 23902368
methyl (2S,4aS,6aR,7R,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 143111706
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
methyl (2S,4aS,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 11395172
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-azido-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 11531750

Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate?
The IUPAC name of 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) is methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate is COC(=O)C1=CCCC2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C.
What is the InChIKey of methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate?
The InChIKey is CCRPRTUMLVVFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-20-9-7-15-19(23)26-16(13-8-10-25-12-13)11-21(15,2)17(20)6-4-5-14(20)18(22)24-3/h5,8,10,12,15-17H,4,6-7,9,11H2,1-3H3.
What are the key properties of methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate?
methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 14635592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).