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

C29H31NO10 — CID 118723398

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc([N+](=O)[O-])cc3)C[C@]21C
InChIInChI=1S/C29H31NO10/c1-15(31)39-21-13-20(26(33)37-4)28(2)11-9-19-27(34)40-22(14-29(19,3)25(28)23(21)32)18-10-12-38-24(18)16-5-7-17(8-6-16)30(35)36/h5-8,10,12,19-22,25H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/m0/s1
InChIKeyAVQBQJCREFKAEL-MGRBCCQOSA-N
MW553.56 g/mol
LogP4.58
Rot. Bonds5

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

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 118723398) has the molecular formula C29H31NO10 and a molecular weight of 553.56 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID118723398
Molecular FormulaC29H31NO10
Molecular Weight553.56 g/mol
Exact Mass553.19
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc([N+](=O)[O-])cc3)C[C@]21C
InChIInChI=1S/C29H31NO10/c1-15(31)39-21-13-20(26(33)37-4)28(2)11-9-19-27(34)40-22(14-29(19,3)25(28)23(21)32)18-10-12-38-24(18)16-5-7-17(8-6-16)30(35)36/h5-8,10,12,19-22,25H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/m0/s1
InChIKeyAVQBQJCREFKAEL-MGRBCCQOSA-N
XLogP4.58
TPSA152.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.56
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate with MolForge

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Related Compounds

(3S,4aR,4bS,6S,8R,8aR,10aR)-3-Furan-3-yl-4a,8a-dimethyl-1,5-dioxo-6-phenylcarbamoyloxy-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester
CID 11191431
methyl (2S,4aR,6aR,7R,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(4-nitrobenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
CID 132079916
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(2-nitrobenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 24854101
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(3-nitrobenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 24854102
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(4-nitrobenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 24854177
[5-(4-nitrophenyl)furan-2-yl]methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate
CID 25141426
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118713136
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118713137
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(2-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118723396
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118723397
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[2-(2-aminophenyl)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 118723851
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[2-(3-aminophenyl)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 118723852

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 118723398) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-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,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3-c3ccc([N+](=O)[O-])cc3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is AVQBQJCREFKAEL-MGRBCCQOSA-N. The full InChI is InChI=1S/C29H31NO10/c1-15(31)39-21-13-20(26(33)37-4)28(2)11-9-19-27(34)40-22(14-29(19,3)25(28)23(21)32)18-10-12-38-24(18)16-5-7-17(8-6-16)30(35)36/h5-8,10,12,19-22,25H,9,11,13-14H2,1-4H3/t19-,20-,21-,22-,25-,28-,29-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 553.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 118723398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).