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

C21H38O11 — CID 158188742

IUPAC(2R,4R,5R)-2-[[(3R,4R,6R)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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(C)(C)C
InChIInChI=1S/C21H38O11/c1-9-11(23)6-21(19(28)29,32-17(9)15(26)12(24)7-22)30-8-13-16(27)14(25)10(2)18(31-13)20(3,4)5/h9-18,22-27H,6-8H2,1-5H3,(H,28,29)/t9-,10?,11-,12-,13?,14-,15-,16+,17?,18-,21-/m1/s1
InChIKeyFZMACVOZNDFBDR-ODNMSHQWSA-N
MW466.52 g/mol
LogP-1.54
Rot. Bonds7

About (2R,4R,5R)-2-[[(3R,4R,6R)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 158188742) has the molecular formula C21H38O11 and a molecular weight of 466.52 g/mol. Its IUPAC name is (2R,4R,5R)-2-[[(3R,4R,6R)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID158188742
Molecular FormulaC21H38O11
Molecular Weight466.52 g/mol
Exact Mass466.24
IUPAC Name(2R,4R,5R)-2-[[(3R,4R,6R)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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(C)(C)C
InChIInChI=1S/C21H38O11/c1-9-11(23)6-21(19(28)29,32-17(9)15(26)12(24)7-22)30-8-13-16(27)14(25)10(2)18(31-13)20(3,4)5/h9-18,22-27H,6-8H2,1-5H3,(H,28,29)/t9-,10?,11-,12-,13?,14-,15-,16+,17?,18-,21-/m1/s1
InChIKeyFZMACVOZNDFBDR-ODNMSHQWSA-N
XLogP-1.54
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 5-1.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2R,4R,5R)-2-[[(3R,4R,6R)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 158188742) is (2R,4R,5R)-2-[[(3R,4R,6R)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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(C)(C)C.
What is the InChIKey of (2R,4R,5R)-2-[[(3R,4R,6R)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is FZMACVOZNDFBDR-ODNMSHQWSA-N. The full InChI is InChI=1S/C21H38O11/c1-9-11(23)6-21(19(28)29,32-17(9)15(26)12(24)7-22)30-8-13-16(27)14(25)10(2)18(31-13)20(3,4)5/h9-18,22-27H,6-8H2,1-5H3,(H,28,29)/t9-,10?,11-,12-,13?,14-,15-,16+,17?,18-,21-/m1/s1.
What are the key properties of (2R,4R,5R)-2-[[(3R,4R,6R)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-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)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 466.52 g/mol, XLogP of -1.54, 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)-6-tert-butyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 158188742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).