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

C22H30O9 — CID 44581873

IUPAC2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIInChI=1S/C22H30O9/c1-6-29-20(27)15-10-22(4)12(19(26)31-15)7-8-21(3)13(18(25)28-5)9-14(30-11(2)23)16(24)17(21)22/h12-15,17H,6-10H2,1-5H3/t12-,13-,14-,15-,17-,21-,22-/m0/s1
InChIKeyKCKMARNZBFIEGS-XOKLNVNFSA-N
MW438.47 g/mol
LogP1.60
Rot. Bonds4

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

2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate (PubChem CID 44581873) has the molecular formula C22H30O9 and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate
PubChem CID44581873
Molecular FormulaC22H30O9
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIInChI=1S/C22H30O9/c1-6-29-20(27)15-10-22(4)12(19(26)31-15)7-8-21(3)13(18(25)28-5)9-14(30-11(2)23)16(24)17(21)22/h12-15,17H,6-10H2,1-5H3/t12-,13-,14-,15-,17-,21-,22-/m0/s1
InChIKeyKCKMARNZBFIEGS-XOKLNVNFSA-N
XLogP1.60
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate?
The IUPAC name of 2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate (CID 44581873) is 2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate?
The canonical SMILES for 2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate is CCOC(=O)[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1.
What is the InChIKey of 2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate?
The InChIKey is KCKMARNZBFIEGS-XOKLNVNFSA-N. The full InChI is InChI=1S/C22H30O9/c1-6-29-20(27)15-10-22(4)12(19(26)31-15)7-8-21(3)13(18(25)28-5)9-14(30-11(2)23)16(24)17(21)22/h12-15,17H,6-10H2,1-5H3/t12-,13-,14-,15-,17-,21-,22-/m0/s1.
What are the key properties of 2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate?
2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate has a molecular weight of 438.47 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 7-O-methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-2,7-dicarboxylate is sourced from PubChem (CID 44581873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).