(2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid

C22H24O9 — CID 129183756

IUPAC(2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](O)[C@@H](O)C(=O)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C22H24O9/c1-29-12-5-4-10-9-11-3-2-7-21-14(10)17(12)31-18(21)13(6-8-22(11,21)28)30-20(27)16(24)15(23)19(25)26/h4-6,11,15-16,18,23-24,28H,2-3,7-9H2,1H3,(H,25,26)/t11-,15+,16+,18+,21+,22-/m0/s1
InChIKeyZMFFYYXEQYTJRH-WATUXQQBSA-N
MW432.43 g/mol
LogP0.42
Rot. Bonds5

About (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid

(2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid (PubChem CID 129183756) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
PubChem CID129183756
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name(2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](O)[C@@H](O)C(=O)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C22H24O9/c1-29-12-5-4-10-9-11-3-2-7-21-14(10)17(12)31-18(21)13(6-8-22(11,21)28)30-20(27)16(24)15(23)19(25)26/h4-6,11,15-16,18,23-24,28H,2-3,7-9H2,1H3,(H,25,26)/t11-,15+,16+,18+,21+,22-/m0/s1
InChIKeyZMFFYYXEQYTJRH-WATUXQQBSA-N
XLogP0.42
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate
CID 129210857
(2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 129183525
[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 129211451
(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid
CID 129184571
[(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-aminopropanoate
CID 129211228
(2R,3R)-4-[(1S)-2-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 129211763
[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2E,4E)-hexa-2,4-dienoate
CID 154963978
(2R)-2-[(2S,6S)-6-carboxy-6-hydroxy-2-[2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxoethyl]-4-oxohexanoyl]oxybutanedioic acid
CID 129184596
(2S)-2-[(2S)-2-[4-[[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-2-phenylacetic acid
CID 129183497
[(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 129211452
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate
CID 129183801
(2R)-2-[(2S)-2-[(2S,5S)-5-hydroxy-2-[2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxoethyl]-4-oxohexanoyl]oxypropanoyl]oxybutanedioic acid
CID 129184592

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid (CID 129183756) is (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](O)[C@@H](O)C(=O)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid?
The InChIKey is ZMFFYYXEQYTJRH-WATUXQQBSA-N. The full InChI is InChI=1S/C22H24O9/c1-29-12-5-4-10-9-11-3-2-7-21-14(10)17(12)31-18(21)13(6-8-22(11,21)28)30-20(27)16(24)15(23)19(25)26/h4-6,11,15-16,18,23-24,28H,2-3,7-9H2,1H3,(H,25,26)/t11-,15+,16+,18+,21+,22-/m0/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid?
(2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid has a molecular weight of 432.43 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 129183756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).