[(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C45H41NO14 — CID 136845661

About [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 136845661) has the molecular formula C45H41NO14 and a molecular weight of 819.82 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 136845661
• Molecular Formula: C45H41NO14
• Molecular Weight: 819.82 g/mol
• Exact Mass: 819.25
• IUPAC Name: [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: CCCC1OC[C@H]2O[C@@H](OCc3cc(-c4c(O)ccc5c4Oc4cc(O)ccc4C54OC(=O)c5ccccc54)nc4ccc(OC)cc34)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1
• InChI: InChI=1S/C45H41NO14/c1-5-8-37-53-21-36-40(59-37)41(55-22(2)47)42(56-23(3)48)44(58-36)54-20-24-17-33(46-32-15-12-26(52-4)19-28(24)32)38-34(50)16-14-31-39(38)57-35-18-25(49)11-13-30(35)45(31)29-10-7-6-9-27(29)43(51)60-45/h6-7,9-19,36-37,40-42,44,49-50H,5,8,20-21H2,1-4H3/t36-,37?,40-,41+,42-,44-,45?/m1/s1
• InChIKey: RSKCKXVBKAEJRD-QOGIUBTJSA-N
• XLogP: 6.54
• TPSA: 187.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.82
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 136845661) is [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CCCC1OC[C@H]2O[C@@H](OCc3cc(-c4c(O)ccc5c4Oc4cc(O)ccc4C54OC(=O)c5ccccc54)nc4ccc(OC)cc34)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1.

What is the InChIKey of [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is RSKCKXVBKAEJRD-QOGIUBTJSA-N. The full InChI is InChI=1S/C45H41NO14/c1-5-8-37-53-21-36-40(59-37)41(55-22(2)47)42(56-23(3)48)44(58-36)54-20-24-17-33(46-32-15-12-26(52-4)19-28(24)32)38-34(50)16-14-31-39(38)57-35-18-25(49)11-13-30(35)45(31)29-10-7-6-9-27(29)43(51)60-45/h6-7,9-19,36-37,40-42,44,49-50H,5,8,20-21H2,1-4H3/t36-,37?,40-,41+,42-,44-,45?/m1/s1.

What are the key properties of [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 819.82 g/mol, XLogP of 6.54, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)-6-methoxyquinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 136845661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).