methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

C22H26O6 — CID 143379914

IUPACmethyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESC=C[C@@]12CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C1C(=O)CC[C@H]2C(=O)OC
InChIInChI=1S/C22H26O6/c1-4-22-9-7-14-20(25)28-17(13-8-10-27-12-13)11-21(14,2)18(22)16(23)6-5-15(22)19(24)26-3/h4,8,10,12,14-15,17-18H,1,5-7,9,11H2,2-3H3/t14-,15-,17-,18?,21-,22-/m0/s1
InChIKeyMRCALTMBRVGKMN-RQGIWTARSA-N
MW386.44 g/mol
LogP3.62
Rot. Bonds3

About methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 143379914) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID143379914
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Namemethyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESC=C[C@@]12CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C1C(=O)CC[C@H]2C(=O)OC
InChIInChI=1S/C22H26O6/c1-4-22-9-7-14-20(25)28-17(13-8-10-27-12-13)11-21(14,2)18(22)16(23)6-5-15(22)19(24)26-3/h4,8,10,12,14-15,17-18H,1,5-7,9,11H2,2-3H3/t14-,15-,17-,18?,21-,22-/m0/s1
InChIKeyMRCALTMBRVGKMN-RQGIWTARSA-N
XLogP3.62
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate with MolForge

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Related Compounds

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,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,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
methyl (2R,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-propanoyloxy-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 156529501
methyl (2R,4aR,6aR,7R,9R,10aS,10bR)-9-ethoxy-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 46831609
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-carbamoyloxy-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 46831888
methyl (2S,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-methylsulfonyloxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 58969073
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(methylcarbamoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 46831889
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
methyl (2S,6aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(methylcarbamoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 59627993
(2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
CID 143379905
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(3-methylbut-3-enoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118713124

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 143379914) is methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is C=C[C@@]12CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C1C(=O)CC[C@H]2C(=O)OC.
What is the InChIKey of methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is MRCALTMBRVGKMN-RQGIWTARSA-N. The full InChI is InChI=1S/C22H26O6/c1-4-22-9-7-14-20(25)28-17(13-8-10-27-12-13)11-21(14,2)18(22)16(23)6-5-15(22)19(24)26-3/h4,8,10,12,14-15,17-18H,1,5-7,9,11H2,2-3H3/t14-,15-,17-,18?,21-,22-/m0/s1.
What are the key properties of methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 143379914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).