[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate

C103H100O46 — CID 159277610

About [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 159277610) has the molecular formula C103H100O46 and a molecular weight of 2073.89 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 159277610
• Molecular Formula: C103H100O46
• Molecular Weight: 2073.89 g/mol
• Exact Mass: 2072.55
• IUPAC Name: [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC1C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/2C35H34O16.C33H32O14/c2*1-15(38)43-13-27-31(47-16(2)39)32(48-17(3)40)33(49-18(4)41)35(50-27)51-30-23-8-21(11-37)20(10-36)7-22(23)28(29-24(30)12-44-34(29)42)19-5-6-25-26(9-19)46-14-45-25;1-14-28(44-15(2)36)30(45-16(3)37)31(46-17(4)38)33(43-14)47-29-22-8-20(11-35)19(10-34)7-21(22)26(27-23(29)12-40-32(27)39)18-5-6-24-25(9-18)42-13-41-24/h2*5-9,27,31-33,35-37H,10-14H2,1-4H3;5-9,14,28,30-31,33-35H,10-13H2,1-4H3/t27-,31+,32+,33-,35?;27-,31-,32+,33-,35?;14-,28+,30+,31?,33?/m111/s1
• InChIKey: KYMXXOGFGBJUMO-FVUVCZJWSA-N
• XLogP: 7.51
• TPSA: 600.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 28
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.89
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate (CID 159277610) is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC1C(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1OC(Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(CO)c(CO)cc24)C(=O)OC3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is KYMXXOGFGBJUMO-FVUVCZJWSA-N. The full InChI is InChI=1S/2C35H34O16.C33H32O14/c2*1-15(38)43-13-27-31(47-16(2)39)32(48-17(3)40)33(49-18(4)41)35(50-27)51-30-23-8-21(11-37)20(10-36)7-22(23)28(29-24(30)12-44-34(29)42)19-5-6-25-26(9-19)46-14-45-25;1-14-28(44-15(2)36)30(45-16(3)37)31(46-17(4)38)33(43-14)47-29-22-8-20(11-35)19(10-34)7-21(22)26(27-23(29)12-40-32(27)39)18-5-6-24-25(9-18)42-13-41-24/h2*5-9,27,31-33,35-37H,10-14H2,1-4H3;5-9,14,28,30-31,33-35H,10-13H2,1-4H3/t27-,31+,32+,33-,35?;27-,31-,32+,33-,35?;14-,28+,30+,31?,33?/m111/s1.

What are the key properties of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 2073.89 g/mol, XLogP of 7.51, 28 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-bis(hydroxymethyl)-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 159277610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).