9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one

C82H80O34 — CID 162025952

About 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one

9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one (PubChem CID 162025952) has the molecular formula C82H80O34 and a molecular weight of 1609.51 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

• Compound Name: 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one
• PubChem CID: 162025952
• Molecular Formula: C82H80O34
• Molecular Weight: 1609.51 g/mol
• Exact Mass: 1608.45
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one
• SMILES: CC[C@H]1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)[C@H](O)[C@@H](O)[C@H]1O.C[C@H]1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)C(O)[C@@H](O)[C@H]1O.O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc(CO)c(CO)cc1c2OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H28O11.C27H26O12.C27H26O11/c1-2-18-23(31)24(32)25(33)28(38-18)39-26-16-6-14(9-30)13(8-29)5-15(16)21(22-17(26)10-35-27(22)34)12-3-4-19-20(7-12)37-11-36-19;28-6-12-3-14-15(4-13(12)7-29)25(39-27-24(33)23(32)22(31)19(8-30)38-27)16-9-35-26(34)21(16)20(14)11-1-2-17-18(5-11)37-10-36-17;1-11-22(30)23(31)24(32)27(37-11)38-25-16-5-14(8-29)13(7-28)4-15(16)20(21-17(25)9-34-26(21)33)12-2-3-18-19(6-12)36-10-35-18/h3-7,18,23-25,28-33H,2,8-11H2,1H3;1-5,19,22-24,27-33H,6-10H2;2-6,11,22-24,27-32H,7-10H2,1H3/t18-,23+,24+,25-,28?;19-,22-,23+,24-,27?;11-,22+,23+,24?,27?/m111/s1
• InChIKey: YVJJEMYIXXWBIA-LIYXHULSSA-N
• XLogP: 2.65
• TPSA: 513.34 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.51
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	34

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-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one?

The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one (CID 162025952) is 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one.

What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one?

The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one is CC[C@H]1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)[C@H](O)[C@@H](O)[C@H]1O.C[C@H]1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)C(O)[C@@H](O)[C@H]1O.O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1cc(CO)c(CO)cc1c2OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one?

The InChIKey is YVJJEMYIXXWBIA-LIYXHULSSA-N. The full InChI is InChI=1S/C28H28O11.C27H26O12.C27H26O11/c1-2-18-23(31)24(32)25(33)28(38-18)39-26-16-6-14(9-30)13(8-29)5-15(16)21(22-17(26)10-35-27(22)34)12-3-4-19-20(7-12)37-11-36-19;28-6-12-3-14-15(4-13(12)7-29)25(39-27-24(33)23(32)22(31)19(8-30)38-27)16-9-35-26(34)21(16)20(14)11-1-2-17-18(5-11)37-10-36-17;1-11-22(30)23(31)24(32)27(37-11)38-25-16-5-14(8-29)13(7-28)4-15(16)20(21-17(25)9-34-26(21)33)12-2-3-18-19(6-12)36-10-35-18/h3-7,18,23-25,28-33H,2,8-11H2,1H3;1-5,19,22-24,27-33H,6-10H2;2-6,11,22-24,27-32H,7-10H2,1H3/t18-,23+,24+,25-,28?;19-,22-,23+,24-,27?;11-,22+,23+,24?,27?/m111/s1.

What are the key properties of 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one?

9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one has a molecular weight of 1609.51 g/mol, XLogP of 2.65, 17 rotatable bonds, 16 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one;9-(1,3-benzodioxol-5-yl)-4-[(3R,4S,5R,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6,7-bis(hydroxymethyl)-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 162025952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).