[(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate

C24H31NO8 — CID 70827509

IUPAC[(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C(=O)NCCO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O
InChIInChI=1S/C24H31NO8/c1-13(27)32-17-10-16(21(29)25-7-8-26)23(2)6-4-15-22(30)33-18(14-5-9-31-12-14)11-24(15,3)20(23)19(17)28/h5,9,12,15-18,20,26H,4,6-8,10-11H2,1-3H3,(H,25,29)/t15-,16-,17-,18-,20?,23-,24-/m0/s1
InChIKeyCXHYOMSAYWUVHI-AUXFCCIWSA-N
MW461.51 g/mol
LogP1.94
Rot. Bonds5

About [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate

[(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate (PubChem CID 70827509) has the molecular formula C24H31NO8 and a molecular weight of 461.51 g/mol. Its IUPAC name is [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
PubChem CID70827509
Molecular FormulaC24H31NO8
Molecular Weight461.51 g/mol
Exact Mass461.20
IUPAC Name[(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](C(=O)NCCO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O
InChIInChI=1S/C24H31NO8/c1-13(27)32-17-10-16(21(29)25-7-8-26)23(2)6-4-15-22(30)33-18(14-5-9-31-12-14)11-24(15,3)20(23)19(17)28/h5,9,12,15-18,20,26H,4,6-8,10-11H2,1-3H3,(H,25,29)/t15-,16-,17-,18-,20?,23-,24-/m0/s1
InChIKeyCXHYOMSAYWUVHI-AUXFCCIWSA-N
XLogP1.94
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate with MolForge

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Related Compounds

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
[(2S,4aS,6aS,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-(methoxymethyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 58969082
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,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,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,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 (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
[(2S,6aS,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 143111691
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-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

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate?
The IUPAC name of [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate (CID 70827509) is [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate.
What is the SMILES notation for [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate?
The canonical SMILES for [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate is CC(=O)O[C@H]1C[C@@H](C(=O)NCCO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O.
What is the InChIKey of [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate?
The InChIKey is CXHYOMSAYWUVHI-AUXFCCIWSA-N. The full InChI is InChI=1S/C24H31NO8/c1-13(27)32-17-10-16(21(29)25-7-8-26)23(2)6-4-15-22(30)33-18(14-5-9-31-12-14)11-24(15,3)20(23)19(17)28/h5,9,12,15-18,20,26H,4,6-8,10-11H2,1-3H3,(H,25,29)/t15-,16-,17-,18-,20?,23-,24-/m0/s1.
What are the key properties of [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate?
[(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate has a molecular weight of 461.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-7-(2-hydroxyethylcarbamoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate is sourced from PubChem (CID 70827509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).