methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate

C21H26O9 — CID 163673951

IUPACmethyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](O)[C@@]2(O)C1C(C)C[C@]1(O)C(=O)OC(c3ccoc3)C[C@@]12C
InChIInChI=1S/C21H26O9/c1-10-7-20(26)18(25)30-14(11-4-5-29-9-11)8-19(20,2)21(27)15(10)12(17(24)28-3)6-13(22)16(21)23/h4-6,9-10,13-16,22-23,26-27H,7-8H2,1-3H3/t10?,13-,14?,15?,16+,19-,20-,21-/m0/s1
InChIKeyJEZRITYWFIUJHD-LYCHQAJGSA-N
MW422.43 g/mol
LogP0.23
Rot. Bonds2

About methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 163673951) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID163673951
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Namemethyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](O)[C@@]2(O)C1C(C)C[C@]1(O)C(=O)OC(c3ccoc3)C[C@@]12C
InChIInChI=1S/C21H26O9/c1-10-7-20(26)18(25)30-14(11-4-5-29-9-11)8-19(20,2)21(27)15(10)12(17(24)28-3)6-13(22)16(21)23/h4-6,9-10,13-16,22-23,26-27H,7-8H2,1-3H3/t10?,13-,14?,15?,16+,19-,20-,21-/m0/s1
InChIKeyJEZRITYWFIUJHD-LYCHQAJGSA-N
XLogP0.23
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate with MolForge

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Related Compounds

methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 10392456
dimethyl 5'-(furan-3-yl)-3-methyl-2'-oxospiro[2,3,4a,5,6,8a-hexahydro-1H-naphthalene-4,3'-oxolane]-1,8-dicarboxylate
CID 162886377
(3R,4R,4aS,5'R,7R,8R,8aR)-5'-(furan-3-yl)-3,4,8a-trihydroxy-4,4a,7-trimethylspiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-2'-one
CID 162852044
(1S,2R,5S,8S,10S,11S,13S,16S)-8-(furan-3-yl)-1,5,16-trihydroxy-2,10-dimethyl-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecane-6,15-dione
CID 163188236
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
(3R,4R,4aS,5'R,7S,8R,8aR)-5'-(furan-3-yl)-3,4,7,8a-tetrahydroxy-4,4a,7-trimethylspiro[2,3,5,6-tetrahydro-1H-naphthalene-8,3'-oxolane]-2'-one
CID 163034015
[(1R,2R,4aR,5R,5'R,8aS)-5'-(furan-3-yl)-1,4a-dihydroxy-1,8a-dimethyl-6-methylidene-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] 2-methylbut-2-enoate
CID 163089319
[(1R,2R,4aR,5R,5'R,6S,8aS)-5'-(furan-3-yl)-1,4a,6-trihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,4,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] acetate
CID 162865620
methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 10950875
[(1R,2R,3R,5R,5'R,6R,8aS)-5'-(furan-3-yl)-1,3-dihydroxy-1,6,8a-trimethyl-2'-oxospiro[3,6,7,8-tetrahydro-2H-naphthalene-5,3'-oxolane]-2-yl] (Z)-2-methylbut-2-enoate
CID 162854968
dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932
(1S,2R,3S,5'R,6R,7R)-5'-(furan-3-yl)-3-hydroxy-3,6,7-trimethylspiro[9-oxatricyclo[5.2.2.01,6]undecane-2,3'-oxolane]-2',8-dione
CID 14707184

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate (CID 163673951) is methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate is COC(=O)C1=C[C@H](O)[C@@H](O)[C@@]2(O)C1C(C)C[C@]1(O)C(=O)OC(c3ccoc3)C[C@@]12C.
What is the InChIKey of methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is JEZRITYWFIUJHD-LYCHQAJGSA-N. The full InChI is InChI=1S/C21H26O9/c1-10-7-20(26)18(25)30-14(11-4-5-29-9-11)8-19(20,2)21(27)15(10)12(17(24)28-3)6-13(22)16(21)23/h4-6,9-10,13-16,22-23,26-27H,7-8H2,1-3H3/t10?,13-,14?,15?,16+,19-,20-,21-/m0/s1.
What are the key properties of methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 422.43 g/mol, XLogP of 0.23, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,9S,10R,10aR,10bR)-2-(furan-3-yl)-4a,9,10,10a-tetrahydroxy-6,10b-dimethyl-4-oxo-2,5,6,6a,9,10-hexahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 163673951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).