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

C25H32O9 — CID 10950875

IUPACmethyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@@]1(C(C)=O)C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIInChI=1S/C25H32O9/c1-13(26)25-8-7-23(3)16(21(29)31-5)10-17(28)19(33-14(2)27)20(23)24(25,4)11-18(34-22(25)30)15-6-9-32-12-15/h6,9,12,16-20,28H,7-8,10-11H2,1-5H3/t16-,17-,18-,19-,20-,23-,24+,25+/m0/s1
InChIKeyAXMKBHUWQXAAJB-NJLASMNRSA-N
MW476.52 g/mol
LogP2.75
Rot. Bonds4

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

methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 10950875) has the molecular formula C25H32O9 and a molecular weight of 476.52 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID10950875
Molecular FormulaC25H32O9
Molecular Weight476.52 g/mol
Exact Mass476.20
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@@]1(C(C)=O)C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIInChI=1S/C25H32O9/c1-13(26)25-8-7-23(3)16(21(29)31-5)10-17(28)19(33-14(2)27)20(23)24(25,4)11-18(34-22(25)30)15-6-9-32-12-15/h6,9,12,16-20,28H,7-8,10-11H2,1-5H3/t16-,17-,18-,19-,20-,23-,24+,25+/m0/s1
InChIKeyAXMKBHUWQXAAJB-NJLASMNRSA-N
XLogP2.75
TPSA129.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

methyl (2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(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 16759608
methyl (2S,4aS,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 11395172
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(methylcarbamoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 46831889
methyl (2S,6aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(methylcarbamoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 59627993
methyl (2R,4aR,6aR,7R,9R,10aS,10bR)-9-ethoxy-2-(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 46831609
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-carbamoyloxy-2-(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 46831888
methyl (4aR,6aR,7R,9S,10aS,10bR)-9-benzoyloxy-2-(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 15986358
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(3-methylbut-3-enoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118713124
methyl (2R,6aR,7R,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-propanoyloxy-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 156529501
methyl (2S,4aS,6aR,7R,10bR)-2-(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 143111706
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(2,2,2-trichloroacetyl)oxy-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 11584638
4-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-ethyl (E)-but-2-enedioate
CID 71613906

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 10950875) is methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is COC(=O)[C@@H]1C[C@H](O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@@]1(C(C)=O)C(=O)O[C@H](c3ccoc3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is AXMKBHUWQXAAJB-NJLASMNRSA-N. The full InChI is InChI=1S/C25H32O9/c1-13(26)25-8-7-23(3)16(21(29)31-5)10-17(28)19(33-14(2)27)20(23)24(25,4)11-18(34-22(25)30)15-6-9-32-12-15/h6,9,12,16-20,28H,7-8,10-11H2,1-5H3/t16-,17-,18-,19-,20-,23-,24+,25+/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 476.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10R,10aS,10bR)-4a-acetyl-10-acetyloxy-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-2,5,6,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 10950875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).