methyl (2S,4aS,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

C28H29NO10 — CID 69033594

IUPACmethyl (2S,4aS,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
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIInChI=1S/C28H29NO10/c1-27-10-8-18-26(33)39-21(16-9-11-37-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)36-3)38-24(31)15-4-6-17(7-5-15)29(34)35/h4-7,9,11,14,18-21,23H,8,10,12-13H2,1-3H3/t18-,19+,20+,21+,23+,27+,28+/m1/s1
InChIKeyAIYZBEMRHIYEJI-HJDYUSMUSA-N
MW539.54 g/mol
LogP4.20
Rot. Bonds5

About methyl (2S,4aS,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

methyl (2S,4aS,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 (PubChem CID 69033594) has the molecular formula C28H29NO10 and a molecular weight of 539.54 g/mol. Its IUPAC name is methyl (2S,4aS,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.

Molecular Properties

Compound Namemethyl (2S,4aS,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
PubChem CID69033594
Molecular FormulaC28H29NO10
Molecular Weight539.54 g/mol
Exact Mass539.18
IUPAC Namemethyl (2S,4aS,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
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIInChI=1S/C28H29NO10/c1-27-10-8-18-26(33)39-21(16-9-11-37-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)36-3)38-24(31)15-4-6-17(7-5-15)29(34)35/h4-7,9,11,14,18-21,23H,8,10,12-13H2,1-3H3/t18-,19+,20+,21+,23+,27+,28+/m1/s1
InChIKeyAIYZBEMRHIYEJI-HJDYUSMUSA-N
XLogP4.20
TPSA152.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.20
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,4aS,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,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?
The IUPAC name of methyl (2S,4aS,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 69033594) is methyl (2S,4aS,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.
What is the SMILES notation for methyl (2S,4aS,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?
The canonical SMILES for methyl (2S,4aS,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 is COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C.
What is the InChIKey of methyl (2S,4aS,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?
The InChIKey is AIYZBEMRHIYEJI-HJDYUSMUSA-N. The full InChI is InChI=1S/C28H29NO10/c1-27-10-8-18-26(33)39-21(16-9-11-37-14-16)13-28(18,2)23(27)22(30)20(12-19(27)25(32)36-3)38-24(31)15-4-6-17(7-5-15)29(34)35/h4-7,9,11,14,18-21,23H,8,10,12-13H2,1-3H3/t18-,19+,20+,21+,23+,27+,28+/m1/s1.
What are the key properties of methyl (2S,4aS,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?
methyl (2S,4aS,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 has a molecular weight of 539.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aS,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 is sourced from PubChem (CID 69033594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).