methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate

C21H24O6 — CID 162906275

IUPACmethyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]23C(=O)O[C@H](c4ccoc4)C[C@@H]2C(C)=CC(=O)[C@@H]31
InChIInChI=1S/C21H24O6/c1-12-9-15(22)17-20(2,18(23)25-3)6-4-7-21(17)14(12)10-16(27-19(21)24)13-5-8-26-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17-,20+,21-/m1/s1
InChIKeyNLACKICHBSOXFN-ZFCUWQNASA-N
MW372.42 g/mol
LogP3.38
Rot. Bonds2

About methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate

methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate (PubChem CID 162906275) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate
PubChem CID162906275
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Namemethyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]23C(=O)O[C@H](c4ccoc4)C[C@@H]2C(C)=CC(=O)[C@@H]31
InChIInChI=1S/C21H24O6/c1-12-9-15(22)17-20(2,18(23)25-3)6-4-7-21(17)14(12)10-16(27-19(21)24)13-5-8-26-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17-,20+,21-/m1/s1
InChIKeyNLACKICHBSOXFN-ZFCUWQNASA-N
XLogP3.38
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate with MolForge

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Related Compounds

dimethyl 8-acetyloxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,1-dicarboxylate
CID 163083887
dimethyl 5'-(furan-3-yl)-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 74135932
dimethyl (1S,2R,4aR,5S,5'R,6S,8aR)-2-acetyloxy-5'-(furan-3-yl)-1-hydroxy-6-methyl-2'-oxospiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-5,3'-oxolane]-1,8a-dicarboxylate
CID 162992763
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,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 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 163038545
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
[(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,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
[(1R,3R,4R,4aS)-5'-(furan-3-yl)-8-(hydroxymethyl)-3-methyl-2'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-1-yl] acetate
CID 23928128
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate?
The IUPAC name of methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate (CID 162906275) is methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate.
What is the SMILES notation for methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate?
The canonical SMILES for methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate is COC(=O)[C@@]1(C)CCC[C@@]23C(=O)O[C@H](c4ccoc4)C[C@@H]2C(C)=CC(=O)[C@@H]31.
What is the InChIKey of methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate?
The InChIKey is NLACKICHBSOXFN-ZFCUWQNASA-N. The full InChI is InChI=1S/C21H24O6/c1-12-9-15(22)17-20(2,18(23)25-3)6-4-7-21(17)14(12)10-16(27-19(21)24)13-5-8-26-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17-,20+,21-/m1/s1.
What are the key properties of methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate?
methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR,7aR,8S,11aR)-3-(furan-3-yl)-5,8-dimethyl-1,7-dioxo-4,4a,7a,9,10,11-hexahydro-3H-benzo[i]isochromene-8-carboxylate is sourced from PubChem (CID 162906275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).