(2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C18H32O11 — CID 158162333

IUPAC(2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC1[C@@H](O)[C@@H](O)C(CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)O[C@@H]1C
InChIInChI=1S/C18H32O11/c1-7-9(3)28-12(15(24)13(7)22)6-27-18(17(25)26)4-10(20)8(2)16(29-18)14(23)11(21)5-19/h7-16,19-24H,4-6H2,1-3H3,(H,25,26)/t7?,8-,9-,10-,11-,12?,13-,14-,15+,16?,18-/m1/s1
InChIKeyFWKQCAWLYIGQHI-GIAWFTOZSA-N
MW424.44 g/mol
LogP-2.57
Rot. Bonds7

About (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 158162333) has the molecular formula C18H32O11 and a molecular weight of 424.44 g/mol. Its IUPAC name is (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID158162333
Molecular FormulaC18H32O11
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC Name(2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC1[C@@H](O)[C@@H](O)C(CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)O[C@@H]1C
InChIInChI=1S/C18H32O11/c1-7-9(3)28-12(15(24)13(7)22)6-27-18(17(25)26)4-10(20)8(2)16(29-18)14(23)11(21)5-19/h7-16,19-24H,4-6H2,1-3H3,(H,25,26)/t7?,8-,9-,10-,11-,12?,13-,14-,15+,16?,18-/m1/s1
InChIKeyFWKQCAWLYIGQHI-GIAWFTOZSA-N
XLogP-2.57
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 5-2.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 158162333) is (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC1[C@@H](O)[C@@H](O)C(CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)O[C@@H]1C.
What is the InChIKey of (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is FWKQCAWLYIGQHI-GIAWFTOZSA-N. The full InChI is InChI=1S/C18H32O11/c1-7-9(3)28-12(15(24)13(7)22)6-27-18(17(25)26)4-10(20)8(2)16(29-18)14(23)11(21)5-19/h7-16,19-24H,4-6H2,1-3H3,(H,25,26)/t7?,8-,9-,10-,11-,12?,13-,14-,15+,16?,18-/m1/s1.
What are the key properties of (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of -2.57, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-[[(3R,4R,6R)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 158162333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).