[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate

C33H32O14 — CID 11285224

IUPAC[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate
SMILESCOc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C33H32O14/c1-14-28(44-15(2)34)30(45-16(3)35)31(46-17(4)36)33(43-14)47-29-20-11-24(39-6)23(38-5)10-19(20)26(27-21(29)12-40-32(27)37)18-7-8-22-25(9-18)42-13-41-22/h7-11,14,28,30-31,33H,12-13H2,1-6H3/t14-,28+,30+,31-,33+/m0/s1
InChIKeyBWGZOLFCSSJAKB-SNNYXJDNSA-N
MW652.61 g/mol
LogP3.84
Rot. Bonds8

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

[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate (PubChem CID 11285224) has the molecular formula C33H32O14 and a molecular weight of 652.61 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate
PubChem CID11285224
Molecular FormulaC33H32O14
Molecular Weight652.61 g/mol
Exact Mass652.18
IUPAC Name[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate
SMILESCOc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
InChIInChI=1S/C33H32O14/c1-14-28(44-15(2)34)30(45-16(3)35)31(46-17(4)36)33(43-14)47-29-20-11-24(39-6)23(38-5)10-19(20)26(27-21(29)12-40-32(27)37)18-7-8-22-25(9-18)42-13-41-22/h7-11,14,28,30-31,33H,12-13H2,1-6H3/t14-,28+,30+,31-,33+/m0/s1
InChIKeyBWGZOLFCSSJAKB-SNNYXJDNSA-N
XLogP3.84
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.61
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate (CID 11285224) is [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate is COc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate?
The InChIKey is BWGZOLFCSSJAKB-SNNYXJDNSA-N. The full InChI is InChI=1S/C33H32O14/c1-14-28(44-15(2)34)30(45-16(3)35)31(46-17(4)36)33(43-14)47-29-20-11-24(39-6)23(38-5)10-19(20)26(27-21(29)12-40-32(27)37)18-7-8-22-25(9-18)42-13-41-22/h7-11,14,28,30-31,33H,12-13H2,1-6H3/t14-,28+,30+,31-,33+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate has a molecular weight of 652.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11285224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).