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

C17H29N3O8 — CID 163412737

IUPAC(2R,4R,5R)-2-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESC[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](OCc2cnnn2C(C)(C)C)(C(=O)O)C[C@H]1O
InChIInChI=1S/C17H29N3O8/c1-9-11(22)5-17(15(25)26,28-14(9)13(24)12(23)7-21)27-8-10-6-18-19-20(10)16(2,3)4/h6,9,11-14,21-24H,5,7-8H2,1-4H3,(H,25,26)/t9-,11-,12-,13-,14?,17-/m1/s1
InChIKeyFWHCRFPYRWKKIE-JOGVGFFWSA-N
MW403.43 g/mol
LogP-1.17
Rot. Bonds7

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

(2R,4R,5R)-2-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 163412737) has the molecular formula C17H29N3O8 and a molecular weight of 403.43 g/mol. Its IUPAC name is (2R,4R,5R)-2-[(3-tert-butyltriazol-4-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-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID163412737
Molecular FormulaC17H29N3O8
Molecular Weight403.43 g/mol
Exact Mass403.20
IUPAC Name(2R,4R,5R)-2-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESC[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](OCc2cnnn2C(C)(C)C)(C(=O)O)C[C@H]1O
InChIInChI=1S/C17H29N3O8/c1-9-11(22)5-17(15(25)26,28-14(9)13(24)12(23)7-21)27-8-10-6-18-19-20(10)16(2,3)4/h6,9,11-14,21-24H,5,7-8H2,1-4H3,(H,25,26)/t9-,11-,12-,13-,14?,17-/m1/s1
InChIKeyFWHCRFPYRWKKIE-JOGVGFFWSA-N
XLogP-1.17
TPSA167.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(4R,5R)-4-hydroxy-2,5-dimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90347658
(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68640681
(2S,4S,5R,6R)-4-hydroxy-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583547
(2R,3R,4R)-4-[5-(methoxymethyl)triazol-1-yl]-3-methyl-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 131998063
methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 176908963
2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59745473
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
CID 162167278
2-[1-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3-[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,5-dimethyl-4-propan-2-ylhexan-2-yl]oxy-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 59859623
2-[2-[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3-[[2-carboxy-5-(ethoxyamino)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]-3,5-dimethyl-4-propan-2-ylhexoxy]-6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 59859620
(2S,5R,6R)-2-[(2R,4S,5S)-2-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6S)-4-[(2S,5R,6R)-2-carboxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 162038109
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 10348125
methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 126764300

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-2-[(3-tert-butyltriazol-4-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-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 163412737) is (2R,4R,5R)-2-[(3-tert-butyltriazol-4-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-[(3-tert-butyltriazol-4-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-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](OCc2cnnn2C(C)(C)C)(C(=O)O)C[C@H]1O.
What is the InChIKey of (2R,4R,5R)-2-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is FWHCRFPYRWKKIE-JOGVGFFWSA-N. The full InChI is InChI=1S/C17H29N3O8/c1-9-11(22)5-17(15(25)26,28-14(9)13(24)12(23)7-21)27-8-10-6-18-19-20(10)16(2,3)4/h6,9,11-14,21-24H,5,7-8H2,1-4H3,(H,25,26)/t9-,11-,12-,13-,14?,17-/m1/s1.
What are the key properties of (2R,4R,5R)-2-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4R,5R)-2-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 403.43 g/mol, XLogP of -1.17, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-2-[(3-tert-butyltriazol-4-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163412737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).