9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

C106H106O36 — CID 159424761

About 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (PubChem CID 159424761) has the molecular formula C106H106O36 and a molecular weight of 1955.98 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

• Compound Name: 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• PubChem CID: 159424761
• Molecular Formula: C106H106O36
• Molecular Weight: 1955.98 g/mol
• Exact Mass: 1954.65
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
• SMILES: COCC1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)C(O)C2OC(C)(C)OC12.COCC1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)C(OCc2ccccc2)C2OC(C)(C)OC12.COc1cc2c(OC3OC(CO)C4OC(C)(C)OC4C3OCc3ccccc3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
• InChI: InChI=1S/C38H38O12.C37H36O12.C31H32O12/c1-38(2)49-33-29(18-40-3)47-37(35(34(33)50-38)43-16-20-9-7-6-8-10-20)48-32-23-15-27(42-5)26(41-4)14-22(23)30(31-24(32)17-44-36(31)39)21-11-12-25-28(13-21)46-19-45-25;1-37(2)48-32-28(15-38)46-36(34(33(32)49-37)42-16-19-8-6-5-7-9-19)47-31-22-14-26(41-4)25(40-3)13-21(22)29(30-23(31)17-43-35(30)39)20-10-11-24-27(12-20)45-18-44-24;1-31(2)42-27-22(12-34-3)40-30(25(32)28(27)43-31)41-26-16-10-20(36-5)19(35-4)9-15(16)23(24-17(26)11-37-29(24)33)14-6-7-18-21(8-14)39-13-38-18/h6-15,29,33-35,37H,16-19H2,1-5H3;5-14,28,32-34,36,38H,15-18H2,1-4H3;6-10,22,25,27-28,30,32H,11-13H2,1-5H3
• InChIKey: LQFCZIZQBKVMLR-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 377.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.98
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one (CID 159424761) is 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one.

What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one is COCC1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)C(O)C2OC(C)(C)OC12.COCC1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)C(OCc2ccccc2)C2OC(C)(C)OC12.COc1cc2c(OC3OC(CO)C4OC(C)(C)OC4C3OCc3ccccc3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3.

What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

The InChIKey is LQFCZIZQBKVMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O12.C37H36O12.C31H32O12/c1-38(2)49-33-29(18-40-3)47-37(35(34(33)50-38)43-16-20-9-7-6-8-10-20)48-32-23-15-27(42-5)26(41-4)14-22(23)30(31-24(32)17-44-36(31)39)21-11-12-25-28(13-21)46-19-45-25;1-37(2)48-32-28(15-38)46-36(34(33(32)49-37)42-16-19-8-6-5-7-9-19)47-31-22-14-26(41-4)25(40-3)13-21(22)29(30-23(31)17-43-35(30)39)20-10-11-24-27(12-20)45-18-44-24;1-31(2)42-27-22(12-34-3)40-30(25(32)28(27)43-31)41-26-16-10-20(36-5)19(35-4)9-15(16)23(24-17(26)11-37-29(24)33)14-6-7-18-21(8-14)39-13-38-18/h6-15,29,33-35,37H,16-19H2,1-5H3;5-14,28,32-34,36,38H,15-18H2,1-4H3;6-10,22,25,27-28,30,32H,11-13H2,1-5H3.

What are the key properties of 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one?

9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 1955.98 g/mol, XLogP of 14.46, 26 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[[4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[7-hydroxy-4-(methoxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[[4-(hydroxymethyl)-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 159424761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).