7-O-methyl 2-O-propan-2-yl (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

C23H32O9 — CID 44581900

IUPAC7-O-methyl 2-O-propan-2-yl (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
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)OC(C)C)C[C@]21C
InChIInChI=1S/C23H32O9/c1-11(2)30-21(28)16-10-23(5)13(20(27)32-16)7-8-22(4)14(19(26)29-6)9-15(31-12(3)24)17(25)18(22)23/h11,13-16,18H,7-10H2,1-6H3/t13-,14-,15-,16-,18-,22-,23-/m0/s1
InChIKeyFWDGESPEYFCYPN-WTRWFAFPSA-N
MW452.50 g/mol
LogP1.99
Rot. Bonds4

About 7-O-methyl 2-O-propan-2-yl (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

7-O-methyl 2-O-propan-2-yl (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 44581900) has the molecular formula C23H32O9 and a molecular weight of 452.50 g/mol. Its IUPAC name is 7-O-methyl 2-O-propan-2-yl (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 Name7-O-methyl 2-O-propan-2-yl (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 CID44581900
Molecular FormulaC23H32O9
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Name7-O-methyl 2-O-propan-2-yl (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
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)OC(C)C)C[C@]21C
InChIInChI=1S/C23H32O9/c1-11(2)30-21(28)16-10-23(5)13(20(27)32-16)7-8-22(4)14(19(26)29-6)9-15(31-12(3)24)17(25)18(22)23/h11,13-16,18H,7-10H2,1-6H3/t13-,14-,15-,16-,18-,22-,23-/m0/s1
InChIKeyFWDGESPEYFCYPN-WTRWFAFPSA-N
XLogP1.99
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-O-methyl 2-O-propan-2-yl (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 7-O-methyl 2-O-propan-2-yl (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 44581900) is 7-O-methyl 2-O-propan-2-yl (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 7-O-methyl 2-O-propan-2-yl (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 7-O-methyl 2-O-propan-2-yl (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 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)OC(C)C)C[C@]21C.
What is the InChIKey of 7-O-methyl 2-O-propan-2-yl (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 FWDGESPEYFCYPN-WTRWFAFPSA-N. The full InChI is InChI=1S/C23H32O9/c1-11(2)30-21(28)16-10-23(5)13(20(27)32-16)7-8-22(4)14(19(26)29-6)9-15(31-12(3)24)17(25)18(22)23/h11,13-16,18H,7-10H2,1-6H3/t13-,14-,15-,16-,18-,22-,23-/m0/s1.
What are the key properties of 7-O-methyl 2-O-propan-2-yl (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?
7-O-methyl 2-O-propan-2-yl (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 452.50 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-methyl 2-O-propan-2-yl (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 44581900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).