[6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate

C19H24O10 — CID 3298507

IUPAC[6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate
SMILESCC(=O)OCC1=CC2CC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32
InChIInChI=1S/C19H24O10/c1-7(21)26-5-9-2-8-3-11(22)10-6-27-18(14(9)13(8)10)29-19-17(25)16(24)15(23)12(4-20)28-19/h2,6,8,12-20,23-25H,3-5H2,1H3
InChIKeyWUDFNEXILUGTAV-UHFFFAOYSA-N
MW412.39 g/mol
LogP-1.63
Rot. Bonds5

About [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate

[6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate (PubChem CID 3298507) has the molecular formula C19H24O10 and a molecular weight of 412.39 g/mol. Its IUPAC name is [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate
PubChem CID3298507
Molecular FormulaC19H24O10
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Name[6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate
SMILESCC(=O)OCC1=CC2CC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32
InChIInChI=1S/C19H24O10/c1-7(21)26-5-9-2-8-3-11(22)10-6-27-18(14(9)13(8)10)29-19-17(25)16(24)15(23)12(4-20)28-19/h2,6,8,12-20,23-25H,3-5H2,1H3
InChIKeyWUDFNEXILUGTAV-UHFFFAOYSA-N
XLogP-1.63
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate?
The IUPAC name of [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate (CID 3298507) is [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate.
What is the SMILES notation for [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate?
The canonical SMILES for [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate is CC(=O)OCC1=CC2CC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32.
What is the InChIKey of [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate?
The InChIKey is WUDFNEXILUGTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O10/c1-7(21)26-5-9-2-8-3-11(22)10-6-27-18(14(9)13(8)10)29-19-17(25)16(24)15(23)12(4-20)28-19/h2,6,8,12-20,23-25H,3-5H2,1H3.
What are the key properties of [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate?
[6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate has a molecular weight of 412.39 g/mol, XLogP of -1.63, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[5.3.1.04,11]undeca-2,7-dien-2-yl]methyl acetate is sourced from PubChem (CID 3298507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).