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

C24H30O11 — CID 73211590

IUPAC[8-methoxy-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
SMILESCOC1OC2(C)CC(=O)C3CC2(OC2OC(CO)C(O)C(O)C2O)C13COC(=O)c1ccccc1
InChIInChI=1S/C24H30O11/c1-22-9-14(26)13-8-24(22,34-20-18(29)17(28)16(27)15(10-25)33-20)23(13,21(31-2)35-22)11-32-19(30)12-6-4-3-5-7-12/h3-7,13,15-18,20-21,25,27-29H,8-11H2,1-2H3
InChIKeyCUOSPKQOVDKAPD-UHFFFAOYSA-N
MW494.49 g/mol
LogP-0.86
Rot. Bonds7

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

[8-methoxy-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate (PubChem CID 73211590) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is [8-methoxy-6-methyl-4-oxo-1-[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[8-methoxy-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
PubChem CID73211590
Molecular FormulaC24H30O11
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name[8-methoxy-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
SMILESCOC1OC2(C)CC(=O)C3CC2(OC2OC(CO)C(O)C(O)C2O)C13COC(=O)c1ccccc1
InChIInChI=1S/C24H30O11/c1-22-9-14(26)13-8-24(22,34-20-18(29)17(28)16(27)15(10-25)33-20)23(13,21(31-2)35-22)11-32-19(30)12-6-4-3-5-7-12/h3-7,13,15-18,20-21,25,27-29H,8-11H2,1-2H3
InChIKeyCUOSPKQOVDKAPD-UHFFFAOYSA-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

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 46883512
9-(hydroxymethyl)-8-methoxy-6-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-one
CID 13195889
[8-[[6-[[2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
CID 75033584
[(1S,2R,3R,5S,6R,8S)-6-hydroxy-8-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
CID 162997702
[(1S,2R,3S,5S,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
CID 6918445
(3S,5R,8S)-2-(benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid
CID 56776350
2-(benzoyloxymethyl)-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonic acid
CID 75614544
[(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
CID 177445880
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71607929
[(2R,3S,4S,5R,6S)-6-[[(1R,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 154804572
[(2R,3S,4S,5R,6S)-6-[[(1S,2R,3S,5S,6S,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 162855853
[3-[6-(benzoyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
CID 162818801

Frequently Asked Questions

What is the IUPAC name of [8-methoxy-6-methyl-4-oxo-1-[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 [8-methoxy-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate (CID 73211590) is [8-methoxy-6-methyl-4-oxo-1-[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 [8-methoxy-6-methyl-4-oxo-1-[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 [8-methoxy-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate is COC1OC2(C)CC(=O)C3CC2(OC2OC(CO)C(O)C(O)C2O)C13COC(=O)c1ccccc1.
What is the InChIKey of [8-methoxy-6-methyl-4-oxo-1-[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 CUOSPKQOVDKAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O11/c1-22-9-14(26)13-8-24(22,34-20-18(29)17(28)16(27)15(10-25)33-20)23(13,21(31-2)35-22)11-32-19(30)12-6-4-3-5-7-12/h3-7,13,15-18,20-21,25,27-29H,8-11H2,1-2H3.
What are the key properties of [8-methoxy-6-methyl-4-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
[8-methoxy-6-methyl-4-oxo-1-[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 [8-methoxy-6-methyl-4-oxo-1-[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 73211590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).