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

C24H30O8 — CID 156529501

IUPACmethyl (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
SMILESCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)C2C1=O
InChIInChI=1S/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14?,15-,16-,17+,20?,23-,24-/m0/s1
InChIKeyUPFVFWZGNRKYFG-NBFKRBAHSA-N
MW446.50 g/mol
LogP3.39
Rot. Bonds4

About 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

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 (PubChem CID 156529501) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID156529501
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Namemethyl (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
SMILESCCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)C2C1=O
InChIInChI=1S/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14?,15-,16-,17+,20?,23-,24-/m0/s1
InChIKeyUPFVFWZGNRKYFG-NBFKRBAHSA-N
XLogP3.39
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-methyl pentanedioate
CID 71613711
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
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,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 (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,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
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(2-thiocyanatoacetyl)oxy-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 156529860
4-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-ethyl (E)-but-2-enedioate
CID 71613906
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(2,2,2-trichloroacetyl)oxy-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 11584638
methyl (4aR,6aR,7R,9S,10aS,10bR)-9-benzoyloxy-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 15986358
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)C2C1=O.
What is the InChIKey of 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?
The InChIKey is UPFVFWZGNRKYFG-NBFKRBAHSA-N. The full InChI is InChI=1S/C24H30O8/c1-5-18(25)31-16-10-15(21(27)29-4)23(2)8-6-14-22(28)32-17(13-7-9-30-12-13)11-24(14,3)20(23)19(16)26/h7,9,12,14-17,20H,5-6,8,10-11H2,1-4H3/t14?,15-,16-,17+,20?,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156529501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).