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

C26H30O9 — CID 118713832

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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](CC3=CC(=O)C=CC3=O)C[C@]21C
InChIInChI=1S/C26H30O9/c1-13(27)34-20-11-18(23(31)33-4)25(2)8-7-17-24(32)35-16(12-26(17,3)22(25)21(20)30)10-14-9-15(28)5-6-19(14)29/h5-6,9,16-18,20,22H,7-8,10-12H2,1-4H3/t16-,17+,18+,20+,22+,25+,26+/m1/s1
InChIKeyBGFZJVOSAUXBPR-KQDZFTLOSA-N
MW486.52 g/mol
LogP2.06
Rot. Bonds4

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 118713832) 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-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID118713832
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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](CC3=CC(=O)C=CC3=O)C[C@]21C
InChIInChI=1S/C26H30O9/c1-13(27)34-20-11-18(23(31)33-4)25(2)8-7-17-24(32)35-16(12-26(17,3)22(25)21(20)30)10-14-9-15(28)5-6-19(14)29/h5-6,9,16-18,20,22H,7-8,10-12H2,1-4H3/t16-,17+,18+,20+,22+,25+,26+/m1/s1
InChIKeyBGFZJVOSAUXBPR-KQDZFTLOSA-N
XLogP2.06
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate 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 methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 118713832) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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](CC3=CC(=O)C=CC3=O)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is BGFZJVOSAUXBPR-KQDZFTLOSA-N. The full InChI is InChI=1S/C26H30O9/c1-13(27)34-20-11-18(23(31)33-4)25(2)8-7-17-24(32)35-16(12-26(17,3)22(25)21(20)30)10-14-9-15(28)5-6-19(14)29/h5-6,9,16-18,20,22H,7-8,10-12H2,1-4H3/t16-,17+,18+,20+,22+,25+,26+/m1/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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 2.06, 4 rotatable bonds, 0 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-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-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 118713832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).