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

C24H30O10 — CID 126512857

IUPAC[(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
SMILESC[C@]12C[C@@H](O)C3C[C@@]1(CC1OC(CO)C(O)C(O)C1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C24H30O10/c1-22-8-14(26)13-7-23(22,9-15-17(27)19(29)18(28)16(10-25)33-15)24(13,21(31)34-22)11-32-20(30)12-5-3-2-4-6-12/h2-6,13-19,25-29H,7-11H2,1H3/t13?,14-,15?,16?,17?,18?,19?,22+,23+,24-/m1/s1
InChIKeyDMJNEEQJBDENAK-CHYVAJCDSA-N
MW478.49 g/mol
LogP-0.85
Rot. Bonds6

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

[(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate (PubChem CID 126512857) has the molecular formula C24H30O10 and a molecular weight of 478.49 g/mol. Its IUPAC name is [(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
PubChem CID126512857
Molecular FormulaC24H30O10
Molecular Weight478.49 g/mol
Exact Mass478.18
IUPAC Name[(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
SMILESC[C@]12C[C@@H](O)C3C[C@@]1(CC1OC(CO)C(O)C(O)C1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2
InChIInChI=1S/C24H30O10/c1-22-8-14(26)13-7-23(22,9-15-17(27)19(29)18(28)16(10-25)33-15)24(13,21(31)34-22)11-32-20(30)12-5-3-2-4-6-12/h2-6,13-19,25-29H,7-11H2,1H3/t13?,14-,15?,16?,17?,18?,19?,22+,23+,24-/m1/s1
InChIKeyDMJNEEQJBDENAK-CHYVAJCDSA-N
XLogP-0.85
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[[(1R,4R)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 102000323
[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
[(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
[(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
[(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
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
(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
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[(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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid;[(1R,3R,4R,6S)-4-hydroxy-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;[(1R,2S,3R,5R,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 90647187

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
The IUPAC name of [(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate (CID 126512857) is [(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate.
What is the SMILES notation for [(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
The canonical SMILES for [(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate is C[C@]12C[C@@H](O)C3C[C@@]1(CC1OC(CO)C(O)C(O)C1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2.
What is the InChIKey of [(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
The InChIKey is DMJNEEQJBDENAK-CHYVAJCDSA-N. The full InChI is InChI=1S/C24H30O10/c1-22-8-14(26)13-7-23(22,9-15-17(27)19(29)18(28)16(10-25)33-15)24(13,21(31)34-22)11-32-20(30)12-5-3-2-4-6-12/h2-6,13-19,25-29H,7-11H2,1H3/t13?,14-,15?,16?,17?,18?,19?,22+,23+,24-/m1/s1.
What are the key properties of [(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate?
[(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate has a molecular weight of 478.49 g/mol, XLogP of -0.85, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate is sourced from PubChem (CID 126512857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).