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

C28H33N3O7 — CID 44582250

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-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](c3cn(Cc4ccccc4)nn3)C[C@]21C
InChIInChI=1S/C28H33N3O7/c1-16(32)37-21-12-19(25(34)36-4)27(2)11-10-18-26(35)38-22(13-28(18,3)24(27)23(21)33)20-15-31(30-29-20)14-17-8-6-5-7-9-17/h5-9,15,18-19,21-22,24H,10-14H2,1-4H3/t18-,19-,21-,22-,24-,27-,28-/m0/s1
InChIKeySSOSWXKDSKJGOL-YZKBGIJPSA-N
MW523.59 g/mol
LogP3.05
Rot. Bonds5

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-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,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 44582250) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-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-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID44582250
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-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](c3cn(Cc4ccccc4)nn3)C[C@]21C
InChIInChI=1S/C28H33N3O7/c1-16(32)37-21-12-19(25(34)36-4)27(2)11-10-18-26(35)38-22(13-28(18,3)24(27)23(21)33)20-15-31(30-29-20)14-17-8-6-5-7-9-17/h5-9,15,18-19,21-22,24H,10-14H2,1-4H3/t18-,19-,21-,22-,24-,27-,28-/m0/s1
InChIKeySSOSWXKDSKJGOL-YZKBGIJPSA-N
XLogP3.05
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-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,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-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-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 44582250) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-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-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-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-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-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](c3cn(Cc4ccccc4)nn3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is SSOSWXKDSKJGOL-YZKBGIJPSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-16(32)37-21-12-19(25(34)36-4)27(2)11-10-18-26(35)38-22(13-28(18,3)24(27)23(21)33)20-15-31(30-29-20)14-17-8-6-5-7-9-17/h5-9,15,18-19,21-22,24H,10-14H2,1-4H3/t18-,19-,21-,22-,24-,27-,28-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-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,10aS,10bR)-9-acetyloxy-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 3.05, 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-2-(1-benzyltriazol-4-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 44582250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).