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

C98H120N4O32 — CID 159765536

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

methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 159765536) has the molecular formula C98H120N4O32 and a molecular weight of 1866.03 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
• PubChem CID: 159765536
• Molecular Formula: C98H120N4O32
• Molecular Weight: 1866.03 g/mol
• Exact Mass: 1864.79
• IUPAC Name: methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
• SMILES: CCNC(=O)O[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O.CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O.COC(=O)[C@@H]1C[C@@H](OC(N)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C.COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
• InChI: InChI=1S/C28H31NO8.2C24H31NO8.C22H27NO8/c1-27-11-9-18-25(32)36-21(16-10-12-35-15-16)14-28(18,2)23(27)22(30)20(13-19(27)24(31)34-3)37-26(33)29-17-7-5-4-6-8-17;2*1-5-25-22(29)33-16-10-15(20(27)30-4)23(2)8-6-14-21(28)32-17(13-7-9-31-12-13)11-24(14,3)19(23)18(16)26;1-21-6-4-12-19(26)30-15(11-5-7-29-10-11)9-22(12,2)17(21)16(24)14(31-20(23)27)8-13(21)18(25)28-3/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3,(H,29,33);2*7,9,12,14-17,19H,5-6,8,10-11H2,1-4H3,(H,25,29);5,7,10,12-15,17H,4,6,8-9H2,1-3H3,(H2,23,27)/t18-,19-,20-,21-,23?,27-,28-;14-,15-,16+,17-,19?,23-,24-;14-,15-,16-,17-,19?,23-,24-;12-,13-,14+,15-,17?,21-,22-/m0000/s1
• InChIKey: NFLHUSJEFVMSJQ-AFJSUNSOSA-N
• XLogP: 13.58
• TPSA: 498.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1866.03
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

The IUPAC name of methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 159765536) is methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

What is the SMILES notation for methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

The canonical SMILES for methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is CCNC(=O)O[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O.CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)C2C1=O.COC(=O)[C@@H]1C[C@@H](OC(N)=O)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C.COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C.

What is the InChIKey of methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

The InChIKey is NFLHUSJEFVMSJQ-AFJSUNSOSA-N. The full InChI is InChI=1S/C28H31NO8.2C24H31NO8.C22H27NO8/c1-27-11-9-18-25(32)36-21(16-10-12-35-15-16)14-28(18,2)23(27)22(30)20(13-19(27)24(31)34-3)37-26(33)29-17-7-5-4-6-8-17;2*1-5-25-22(29)33-16-10-15(20(27)30-4)23(2)8-6-14-21(28)32-17(13-7-9-31-12-13)11-24(14,3)19(23)18(16)26;1-21-6-4-12-19(26)30-15(11-5-7-29-10-11)9-22(12,2)17(21)16(24)14(31-20(23)27)8-13(21)18(25)28-3/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3,(H,29,33);2*7,9,12,14-17,19H,5-6,8,10-11H2,1-4H3,(H,25,29);5,7,10,12-15,17H,4,6,8-9H2,1-3H3,(H2,23,27)/t18-,19-,20-,21-,23?,27-,28-;14-,15-,16+,17-,19?,23-,24-;14-,15-,16-,17-,19?,23-,24-;12-,13-,14+,15-,17?,21-,22-/m0000/s1.

What are the key properties of methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 1866.03 g/mol, XLogP of 13.58, 15 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aR,6aR,7R,9R,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;methyl (2S,4aR,6aR,7R,9S,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9R,10bR)-9-(ethylcarbamoyloxy)-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;methyl (2S,4aR,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 159765536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).