dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate

C29H34O11 — CID 52952110

IUPACdimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)cc1C(=O)OC
InChIInChI=1S/C29H34O11/c1-14(30)39-20-12-19(26(34)38-6)28(2)10-9-18-27(35)40-21(13-29(18,3)23(28)22(20)31)15-7-8-16(24(32)36-4)17(11-15)25(33)37-5/h7-8,11,18-21,23H,9-10,12-13H2,1-6H3/t18-,19-,20-,21-,23-,28-,29-/m0/s1
InChIKeyJGLDRKQGSIVCSD-RYLIGVMFSA-N
MW558.58 g/mol
LogP2.98
Rot. Bonds5

About dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate

dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate (PubChem CID 52952110) has the molecular formula C29H34O11 and a molecular weight of 558.58 g/mol. Its IUPAC name is dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate
PubChem CID52952110
Molecular FormulaC29H34O11
Molecular Weight558.58 g/mol
Exact Mass558.21
IUPAC Namedimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)cc1C(=O)OC
InChIInChI=1S/C29H34O11/c1-14(30)39-20-12-19(26(34)38-6)28(2)10-9-18-27(35)40-21(13-29(18,3)23(28)22(20)31)15-7-8-16(24(32)36-4)17(11-15)25(33)37-5/h7-8,11,18-21,23H,9-10,12-13H2,1-6H3/t18-,19-,20-,21-,23-,28-,29-/m0/s1
InChIKeyJGLDRKQGSIVCSD-RYLIGVMFSA-N
XLogP2.98
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-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 dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate (CID 52952110) is dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate is COC(=O)c1ccc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate?
The InChIKey is JGLDRKQGSIVCSD-RYLIGVMFSA-N. The full InChI is InChI=1S/C29H34O11/c1-14(30)39-20-12-19(26(34)38-6)28(2)10-9-18-27(35)40-21(13-29(18,3)23(28)22(20)31)15-7-8-16(24(32)36-4)17(11-15)25(33)37-5/h7-8,11,18-21,23H,9-10,12-13H2,1-6H3/t18-,19-,20-,21-,23-,28-,29-/m0/s1.
What are the key properties of dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate?
dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate has a molecular weight of 558.58 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 52952110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).