[(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate

C19H24O10 — CID 176803256

IUPAC[(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2OC(=O)C3=CC[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)26-6-8-4-11-14-9(18(25)27-11)2-3-10(13(8)14)28-19-17(24)16(23)15(22)12(5-20)29-19/h2,4,10-17,19-20,22-24H,3,5-6H2,1H3/t10-,11+,12-,13+,14+,15-,16+,17-,19-/m1/s1
InChIKeyRWKBJXCDKMFKSD-BFJCGFGKSA-N
MW412.39 g/mol
LogP-1.84
Rot. Bonds5

About [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate

[(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate (PubChem CID 176803256) has the molecular formula C19H24O10 and a molecular weight of 412.39 g/mol. Its IUPAC name is [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
PubChem CID176803256
Molecular FormulaC19H24O10
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Name[(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2OC(=O)C3=CC[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)26-6-8-4-11-14-9(18(25)27-11)2-3-10(13(8)14)28-19-17(24)16(23)15(22)12(5-20)29-19/h2,4,10-17,19-20,22-24H,3,5-6H2,1H3/t10-,11+,12-,13+,14+,15-,16+,17-,19-/m1/s1
InChIKeyRWKBJXCDKMFKSD-BFJCGFGKSA-N
XLogP-1.84
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 ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,7S,8S,11S)-2-oxo-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
CID 162975250
[(4R,7R,8S,11S)-2-oxo-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
CID 125038693
[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 7-(acetyloxymethyl)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 163050216
(4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one
CID 162876172
[(7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 45359843
[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl acetate
CID 51693899
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(4S,7S,8S,11S)-6-(methylsulfanylcarbonyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl] (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162834295
(1S,5S)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 101424433
methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 138106590
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate
CID 163036502
(1R,4aR,7aR)-7-[[(1R,4aR,7aR)-7-[[(1R,4aR,7aR)-7-[[(1R,4aR,7aR)-7-(acetyloxymethyl)-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CID 162950823
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592

Frequently Asked Questions

What is the IUPAC name of [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate?
The IUPAC name of [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate (CID 176803256) is [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate.
What is the SMILES notation for [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate?
The canonical SMILES for [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate is CC(=O)OCC1=C[C@@H]2OC(=O)C3=CC[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 [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate?
The InChIKey is RWKBJXCDKMFKSD-BFJCGFGKSA-N. The full InChI is InChI=1S/C19H24O10/c1-7(21)26-6-8-4-11-14-9(18(25)27-11)2-3-10(13(8)14)28-19-17(24)16(23)15(22)12(5-20)29-19/h2,4,10-17,19-20,22-24H,3,5-6H2,1H3/t10-,11+,12-,13+,14+,15-,16+,17-,19-/m1/s1.
What are the key properties of [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate?
[(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate has a molecular weight of 412.39 g/mol, XLogP of -1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7S,8R,11S)-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate is sourced from PubChem (CID 176803256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).