[(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate

C24H30O11 — CID 46883520

IUPAC[(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
SMILESCO[C@@H]1C[C@]2(C)OC(=O)[C@]3(COC(=O)c4ccccc4)[C@@H]1C[C@@]23O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H30O11/c1-22-9-14(31-2)13-8-24(22,34-20-18(28)17(27)16(26)15(10-25)33-20)23(13,21(30)35-22)11-32-19(29)12-6-4-3-5-7-12/h3-7,13-18,20,25-28H,8-11H2,1-2H3/t13-,14-,15-,16-,17+,18-,20+,22+,23+,24-/m1/s1
InChIKeyWJLMWTMIBRKTIY-WBAMPJSPSA-N
MW494.49 g/mol
LogP-0.86
Rot. Bonds7

About [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate

[(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate (PubChem CID 46883520) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
PubChem CID46883520
Molecular FormulaC24H30O11
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name[(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
SMILESCO[C@@H]1C[C@]2(C)OC(=O)[C@]3(COC(=O)c4ccccc4)[C@@H]1C[C@@]23O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H30O11/c1-22-9-14(31-2)13-8-24(22,34-20-18(28)17(27)16(26)15(10-25)33-20)23(13,21(30)35-22)11-32-19(29)12-6-4-3-5-7-12/h3-7,13-18,20,25-28H,8-11H2,1-2H3/t13-,14-,15-,16-,17+,18-,20+,22+,23+,24-/m1/s1
InChIKeyWJLMWTMIBRKTIY-WBAMPJSPSA-N
XLogP-0.86
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
The IUPAC name of [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate (CID 46883520) is [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate.
What is the SMILES notation for [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
The canonical SMILES for [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate is CO[C@@H]1C[C@]2(C)OC(=O)[C@]3(COC(=O)c4ccccc4)[C@@H]1C[C@@]23O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
The InChIKey is WJLMWTMIBRKTIY-WBAMPJSPSA-N. The full InChI is InChI=1S/C24H30O11/c1-22-9-14(31-2)13-8-24(22,34-20-18(28)17(27)16(26)15(10-25)33-20)23(13,21(30)35-22)11-32-19(29)12-6-4-3-5-7-12/h3-7,13-18,20,25-28H,8-11H2,1-2H3/t13-,14-,15-,16-,17+,18-,20+,22+,23+,24-/m1/s1.
What are the key properties of [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
[(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate has a molecular weight of 494.49 g/mol, XLogP of -0.86, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,6S,9S)-4-methoxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate is sourced from PubChem (CID 46883520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).