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

C26H30O9 — CID 70683436

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-hydroxybenzoyl)-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](C(=O)c3cccc(O)c3)C[C@]21C
InChIInChI=1S/C26H30O9/c1-13(27)34-18-11-17(23(31)33-4)25(2)9-8-16-24(32)35-19(12-26(16,3)22(25)21(18)30)20(29)14-6-5-7-15(28)10-14/h5-7,10,16-19,22,28H,8-9,11-12H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1
InChIKeyHDZBHKRVQWJQRV-CGPRNCPCSA-N
MW486.52 g/mol
LogP2.62
Rot. Bonds4

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 70683436) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID70683436
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-hydroxybenzoyl)-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](C(=O)c3cccc(O)c3)C[C@]21C
InChIInChI=1S/C26H30O9/c1-13(27)34-18-11-17(23(31)33-4)25(2)9-8-16-24(32)35-19(12-26(16,3)22(25)21(18)30)20(29)14-6-5-7-15(28)10-14/h5-7,10,16-19,22,28H,8-9,11-12H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1
InChIKeyHDZBHKRVQWJQRV-CGPRNCPCSA-N
XLogP2.62
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 70683436) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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](C(=O)c3cccc(O)c3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-hydroxybenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is HDZBHKRVQWJQRV-CGPRNCPCSA-N. The full InChI is InChI=1S/C26H30O9/c1-13(27)34-18-11-17(23(31)33-4)25(2)9-8-16-24(32)35-19(12-26(16,3)22(25)21(18)30)20(29)14-6-5-7-15(28)10-14/h5-7,10,16-19,22,28H,8-9,11-12H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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 486.52 g/mol, XLogP of 2.62, 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,10aS,10bR)-9-acetyloxy-2-(3-hydroxybenzoyl)-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 70683436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).