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

C44H38BrNO13 — CID 136845665

About [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 136845665) has the molecular formula C44H38BrNO13 and a molecular weight of 868.69 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 136845665
• Molecular Formula: C44H38BrNO13
• Molecular Weight: 868.69 g/mol
• Exact Mass: 867.15
• IUPAC Name: [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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(Br)cc34)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O1
• InChI: InChI=1S/C44H38BrNO13/c1-4-7-36-52-20-35-39(58-36)40(54-21(2)47)41(55-22(3)48)43(57-35)53-19-23-16-32(46-31-14-10-24(45)17-27(23)31)37-33(50)15-13-30-38(37)56-34-18-25(49)11-12-29(34)44(30)28-9-6-5-8-26(28)42(51)59-44/h5-6,8-18,35-36,39-41,43,49-50H,4,7,19-20H2,1-3H3/t35-,36?,39-,40+,41-,43-,44?/m1/s1
• InChIKey: FKRHIGDFAIVKBX-GWPCBTHOSA-N
• XLogP: 7.29
• TPSA: 178.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.69
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 136845665) is [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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(Br)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-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-4-yl]methoxy]-2-propyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is FKRHIGDFAIVKBX-GWPCBTHOSA-N. The full InChI is InChI=1S/C44H38BrNO13/c1-4-7-36-52-20-35-39(58-36)40(54-21(2)47)41(55-22(3)48)43(57-35)53-19-23-16-32(46-31-14-10-24(45)17-27(23)31)37-33(50)15-13-30-38(37)56-34-18-25(49)11-12-29(34)44(30)28-9-6-5-8-26(28)42(51)59-44/h5-6,8-18,35-36,39-41,43,49-50H,4,7,19-20H2,1-3H3/t35-,36?,39-,40+,41-,43-,44?/m1/s1.

What are the key properties of [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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 868.69 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,8S,8aR)-7-acetyloxy-6-[[6-bromo-2-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)quinolin-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 136845665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).