[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate

C22H26O12 — CID 11733567

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2C=CC3=CC(=O)O[C@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26O12/c1-10(23)28-9-17-19(29-11(2)24)20(30-12(3)25)21(31-13(4)26)22(34-17)32-15-6-5-14-7-18(27)33-16(14)8-15/h5-7,15-17,19-22H,8-9H2,1-4H3/t15-,16-,17+,19+,20-,21+,22+/m0/s1
InChIKeyRRDNBFUMBIJADG-KXIUITPMSA-N
MW482.44 g/mol
LogP0.27
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 11733567) has the molecular formula C22H26O12 and a molecular weight of 482.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID11733567
Molecular FormulaC22H26O12
Molecular Weight482.44 g/mol
Exact Mass482.14
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2C=CC3=CC(=O)O[C@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26O12/c1-10(23)28-9-17-19(29-11(2)24)20(30-12(3)25)21(31-13(4)26)22(34-17)32-15-6-5-14-7-18(27)33-16(14)8-15/h5-7,15-17,19-22H,8-9H2,1-4H3/t15-,16-,17+,19+,20-,21+,22+/m0/s1
InChIKeyRRDNBFUMBIJADG-KXIUITPMSA-N
XLogP0.27
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate (CID 11733567) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2C=CC3=CC(=O)O[C@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is RRDNBFUMBIJADG-KXIUITPMSA-N. The full InChI is InChI=1S/C22H26O12/c1-10(23)28-9-17-19(29-11(2)24)20(30-12(3)25)21(31-13(4)26)22(34-17)32-15-6-5-14-7-18(27)33-16(14)8-15/h5-7,15-17,19-22H,8-9H2,1-4H3/t15-,16-,17+,19+,20-,21+,22+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 482.44 g/mol, XLogP of 0.27, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(6R,7aS)-2-oxo-7,7a-dihydro-6H-1-benzofuran-6-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11733567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).