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

C30H30O9 — CID 24854180

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIInChI=1S/C30H30O9/c1-29-10-8-18-27(33)39-23(17-9-11-36-15-17)14-30(18,2)25(29)24(31)21(13-19(29)26(32)35-3)38-28(34)22-12-16-6-4-5-7-20(16)37-22/h4-7,9,11-12,15,18-19,21,23,25H,8,10,13-14H2,1-3H3/t18-,19-,21-,23-,25-,29-,30-/m0/s1
InChIKeyLMEHDXHLTZLSLY-KJOAITKCSA-N
MW534.56 g/mol
LogP5.04
Rot. Bonds4

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 24854180) has the molecular formula C30H30O9 and a molecular weight of 534.56 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID24854180
Molecular FormulaC30H30O9
Molecular Weight534.56 g/mol
Exact Mass534.19
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIInChI=1S/C30H30O9/c1-29-10-8-18-27(33)39-23(17-9-11-36-15-17)14-30(18,2)25(29)24(31)21(13-19(29)26(32)35-3)38-28(34)22-12-16-6-4-5-7-20(16)37-22/h4-7,9,11-12,15,18-19,21,23,25H,8,10,13-14H2,1-3H3/t18-,19-,21-,23-,25-,29-,30-/m0/s1
InChIKeyLMEHDXHLTZLSLY-KJOAITKCSA-N
XLogP5.04
TPSA122.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 24854180) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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(=O)c2cc3ccccc3o2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is LMEHDXHLTZLSLY-KJOAITKCSA-N. The full InChI is InChI=1S/C30H30O9/c1-29-10-8-18-27(33)39-23(17-9-11-36-15-17)14-30(18,2)25(29)24(31)21(13-19(29)26(32)35-3)38-28(34)22-12-16-6-4-5-7-20(16)37-22/h4-7,9,11-12,15,18-19,21,23,25H,8,10,13-14H2,1-3H3/t18-,19-,21-,23-,25-,29-,30-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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 534.56 g/mol, XLogP of 5.04, 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-(1-benzofuran-2-carbonyloxy)-2-(furan-3-yl)-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 24854180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).