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

C30H34O8 — CID 118723400

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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](c3ccoc3-c3cccc(C)c3)C[C@]21C
InChIInChI=1S/C30H34O8/c1-16-7-6-8-18(13-16)25-19(10-12-36-25)23-15-30(4)20(28(34)38-23)9-11-29(3)21(27(33)35-5)14-22(37-17(2)31)24(32)26(29)30/h6-8,10,12-13,20-23,26H,9,11,14-15H2,1-5H3/t20-,21-,22-,23-,26-,29-,30-/m0/s1
InChIKeyYVLXHCOFODLEPQ-SZMQIRGCSA-N
MW522.59 g/mol
LogP4.98
Rot. Bonds4

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 118723400) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID118723400
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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](c3ccoc3-c3cccc(C)c3)C[C@]21C
InChIInChI=1S/C30H34O8/c1-16-7-6-8-18(13-16)25-19(10-12-36-25)23-15-30(4)20(28(34)38-23)9-11-29(3)21(27(33)35-5)14-22(37-17(2)31)24(32)26(29)30/h6-8,10,12-13,20-23,26H,9,11,14-15H2,1-5H3/t20-,21-,22-,23-,26-,29-,30-/m0/s1
InChIKeyYVLXHCOFODLEPQ-SZMQIRGCSA-N
XLogP4.98
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 118723400) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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](c3ccoc3-c3cccc(C)c3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is YVLXHCOFODLEPQ-SZMQIRGCSA-N. The full InChI is InChI=1S/C30H34O8/c1-16-7-6-8-18(13-16)25-19(10-12-36-25)23-15-30(4)20(28(34)38-23)9-11-29(3)21(27(33)35-5)14-22(37-17(2)31)24(32)26(29)30/h6-8,10,12-13,20-23,26H,9,11,14-15H2,1-5H3/t20-,21-,22-,23-,26-,29-,30-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-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-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 522.59 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 118723400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).