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

C28H34O8 — CID 58046518

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(3-phenylpropanoyl)-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](C(=O)CCc3ccccc3)C[C@]21C
InChIInChI=1S/C28H34O8/c1-16(29)35-21-14-19(25(32)34-4)27(2)13-12-18-26(33)36-22(15-28(18,3)24(27)23(21)31)20(30)11-10-17-8-6-5-7-9-17/h5-9,18-19,21-22,24H,10-15H2,1-4H3/t18-,19-,21-,22-,24-,27-,28-/m0/s1
InChIKeyJCFMDYGGZHXGGF-YZKBGIJPSA-N
MW498.57 g/mol
LogP3.24
Rot. Bonds6

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(3-phenylpropanoyl)-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-4,10-dioxo-2-(3-phenylpropanoyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 58046518) has the molecular formula C28H34O8 and a molecular weight of 498.57 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(3-phenylpropanoyl)-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-4,10-dioxo-2-(3-phenylpropanoyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID58046518
Molecular FormulaC28H34O8
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(3-phenylpropanoyl)-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](C(=O)CCc3ccccc3)C[C@]21C
InChIInChI=1S/C28H34O8/c1-16(29)35-21-14-19(25(32)34-4)27(2)13-12-18-26(33)36-22(15-28(18,3)24(27)23(21)31)20(30)11-10-17-8-6-5-7-9-17/h5-9,18-19,21-22,24H,10-15H2,1-4H3/t18-,19-,21-,22-,24-,27-,28-/m0/s1
InChIKeyJCFMDYGGZHXGGF-YZKBGIJPSA-N
XLogP3.24
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-benzoyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 58046524
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 52952008
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[3-(trifluoromethyl)benzoyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70681353
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-cyanobenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70685543
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-naphthalen-2-yl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 52952207
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(1S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 139190177
CID 168346065
CID 168346065
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 44244331
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 102420154
methyl (2R)-2-[(2R,4aS,7S,8aR)-4a-methyl-8-methylidene-7-(3-phenylpropanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoate
CID 163009980
3-Isopropyl-6a,10b-dimethyl-8-phenethyldodecahydrobenzo[f]chromen-7-one
CID 561983
3-Isopropyl-6a,7,10b-trimethyl-8-(2-oxo-2-phenylethyl)dodecahydrobenzo[f]chromene-7-carboxylic acid, methyl ester
CID 570766

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(3-phenylpropanoyl)-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-4,10-dioxo-2-(3-phenylpropanoyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 58046518) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(3-phenylpropanoyl)-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-4,10-dioxo-2-(3-phenylpropanoyl)-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-4,10-dioxo-2-(3-phenylpropanoyl)-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](C(=O)CCc3ccccc3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(3-phenylpropanoyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is JCFMDYGGZHXGGF-YZKBGIJPSA-N. The full InChI is InChI=1S/C28H34O8/c1-16(29)35-21-14-19(25(32)34-4)27(2)13-12-18-26(33)36-22(15-28(18,3)24(27)23(21)31)20(30)11-10-17-8-6-5-7-9-17/h5-9,18-19,21-22,24H,10-15H2,1-4H3/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-6a,10b-dimethyl-4,10-dioxo-2-(3-phenylpropanoyl)-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-4,10-dioxo-2-(3-phenylpropanoyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 498.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-4,10-dioxo-2-(3-phenylpropanoyl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 58046518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).