methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate

C23H28O7 — CID 24779696

IUPACmethyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C=C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIInChI=1S/C23H28O7/c1-13(24)29-15-9-17(20(25)27-4)22(2)7-5-16-21(26)30-18(14-6-8-28-12-14)11-23(16,3)19(22)10-15/h6,8,10,12,15-18H,5,7,9,11H2,1-4H3/t15-,16-,17-,18-,22-,23-/m0/s1
InChIKeyLGPPYXADNWRSLF-MPQCOTKXSA-N
MW416.47 g/mol
LogP3.74
Rot. Bonds3

About methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate (PubChem CID 24779696) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate
PubChem CID24779696
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Namemethyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C=C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIInChI=1S/C23H28O7/c1-13(24)29-15-9-17(20(25)27-4)22(2)7-5-16-21(26)30-18(14-6-8-28-12-14)11-23(16,3)19(22)10-15/h6,8,10,12,15-18H,5,7,9,11H2,1-4H3/t15-,16-,17-,18-,22-,23-/m0/s1
InChIKeyLGPPYXADNWRSLF-MPQCOTKXSA-N
XLogP3.74
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate (CID 24779696) is methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C=C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate?
The InChIKey is LGPPYXADNWRSLF-MPQCOTKXSA-N. The full InChI is InChI=1S/C23H28O7/c1-13(24)29-15-9-17(20(25)27-4)22(2)7-5-16-21(26)30-18(14-6-8-28-12-14)11-23(16,3)19(22)10-15/h6,8,10,12,15-18H,5,7,9,11H2,1-4H3/t15-,16-,17-,18-,22-,23-/m0/s1.
What are the key properties of methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aS,7R,9S,10bS)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,7,8,9-octahydrobenzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 24779696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).