methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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

C27H32O10 — CID 118713834

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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(OC)=CC3=O)C[C@]21C
InChIInChI=1S/C27H32O10/c1-13(28)36-21-10-17(24(32)35-5)26(2)7-6-16-25(33)37-15(12-27(16,3)23(26)22(21)31)8-14-9-19(30)20(34-4)11-18(14)29/h9,11,15-17,21,23H,6-8,10,12H2,1-5H3/t15-,16+,17+,21+,23+,26+,27+/m1/s1
InChIKeyDFNGEQFWYUJCCG-PDAFCQFCSA-N
MW516.54 g/mol
LogP2.03
Rot. Bonds5

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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-[(4-methoxy-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 118713834) has the molecular formula C27H32O10 and a molecular weight of 516.54 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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-[(4-methoxy-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 CID118713834
Molecular FormulaC27H32O10
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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(OC)=CC3=O)C[C@]21C
InChIInChI=1S/C27H32O10/c1-13(28)36-21-10-17(24(32)35-5)26(2)7-6-16-25(33)37-15(12-27(16,3)23(26)22(21)31)8-14-9-19(30)20(34-4)11-18(14)29/h9,11,15-17,21,23H,6-8,10,12H2,1-5H3/t15-,16+,17+,21+,23+,26+,27+/m1/s1
InChIKeyDFNGEQFWYUJCCG-PDAFCQFCSA-N
XLogP2.03
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[(4-methoxy-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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-[(4-methoxy-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 118713834) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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-[(4-methoxy-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-[(4-methoxy-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(OC)=CC3=O)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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 DFNGEQFWYUJCCG-PDAFCQFCSA-N. The full InChI is InChI=1S/C27H32O10/c1-13(28)36-21-10-17(24(32)35-5)26(2)7-6-16-25(33)37-15(12-27(16,3)23(26)22(21)31)8-14-9-19(30)20(34-4)11-18(14)29/h9,11,15-17,21,23H,6-8,10,12H2,1-5H3/t15-,16+,17+,21+,23+,26+,27+/m1/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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-[(4-methoxy-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 516.54 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[(4-methoxy-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 118713834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).