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

C21H26O6 — CID 56951687

IUPACmethyl (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
SMILESCOC(=O)C1=C[C@H](O)C[C@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H26O6/c1-20-6-4-14-19(24)27-16(12-5-7-26-11-12)10-21(14,2)17(20)9-13(22)8-15(20)18(23)25-3/h5,7-8,11,13-14,16-17,22H,4,6,9-10H2,1-3H3/t13-,14-,16+,17+,20-,21+/m0/s1
InChIKeyOEIVLTVYSSPDHE-RUCPEHPJSA-N
MW374.43 g/mol
LogP3.17
Rot. Bonds2

About 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

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 (PubChem CID 56951687) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID56951687
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C[C@H](O)C[C@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H26O6/c1-20-6-4-14-19(24)27-16(12-5-7-26-11-12)10-21(14,2)17(20)9-13(22)8-15(20)18(23)25-3/h5,7-8,11,13-14,16-17,22H,4,6,9-10H2,1-3H3/t13-,14-,16+,17+,20-,21+/m0/s1
InChIKeyOEIVLTVYSSPDHE-RUCPEHPJSA-N
XLogP3.17
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
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
(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
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
(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,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
(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,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
methyl (2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-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 16759608
(2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 11235445
[(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate
CID 25228769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C[C@H](O)C[C@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C.
What is the InChIKey of 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?
The InChIKey is OEIVLTVYSSPDHE-RUCPEHPJSA-N. The full InChI is InChI=1S/C21H26O6/c1-20-6-4-14-19(24)27-16(12-5-7-26-11-12)10-21(14,2)17(20)9-13(22)8-15(20)18(23)25-3/h5,7-8,11,13-14,16-17,22H,4,6,9-10H2,1-3H3/t13-,14-,16+,17+,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 374.43 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56951687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).