[(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 2752086

IUPAC[(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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=C[C@@H]2CC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
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/t8-,12-,13-,14-,15-,16+,17-,18+,19+/m1/s1
InChIKeyWUDFNEXILUGTAV-VNSLNOFVSA-N
MW412.39 g/mol
LogP-1.63
Rot. Bonds5

About [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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

[(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 2752086) has the molecular formula C19H24O10 and a molecular weight of 412.39 g/mol. Its IUPAC name is [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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[(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 CID2752086
Molecular FormulaC19H24O10
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Name[(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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=C[C@@H]2CC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32
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/t8-,12-,13-,14-,15-,16+,17-,18+,19+/m1/s1
InChIKeyWUDFNEXILUGTAV-VNSLNOFVSA-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'}

Analyze [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 2752086) is [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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=C[C@@H]2CC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32.
What is the InChIKey of [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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-VNSLNOFVSA-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/t8-,12-,13-,14-,15-,16+,17-,18+,19+/m1/s1.
What are the key properties of [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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?
[(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 [(1S,4S,10S,11S)-6-oxo-10-[(2S,3R,4S,5S,6R)-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 2752086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).