(3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid

C13H24O7 — CID 155296683

IUPAC(3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid
SMILESCOC(C)(C)[C@@H]1OC(C(=O)O)[C@@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O7/c1-6(2)19-9-7(14)8(15)11(13(3,4)18-5)20-10(9)12(16)17/h6-11,14-15H,1-5H3,(H,16,17)/t7-,8+,9+,10?,11-/m1/s1
InChIKeyILAOUXKTUADJOJ-MXQDDLIZSA-N
MW292.33 g/mol
LogP-0.22
Rot. Bonds5

About (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid

(3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid (PubChem CID 155296683) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid
PubChem CID155296683
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name(3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid
SMILESCOC(C)(C)[C@@H]1OC(C(=O)O)[C@@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O7/c1-6(2)19-9-7(14)8(15)11(13(3,4)18-5)20-10(9)12(16)17/h6-11,14-15H,1-5H3,(H,16,17)/t7-,8+,9+,10?,11-/m1/s1
InChIKeyILAOUXKTUADJOJ-MXQDDLIZSA-N
XLogP-0.22
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4R,5S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid;4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid
CID 158242237
4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
CID 155235961
(3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid
CID 145011329
(2S,3S,4R,5S,6R)-3-(2,3-dimethylbutan-2-yloxy)-4,5-dihydroxy-6-[2-(methylsulfanylmethoxy)propan-2-yl]oxane-2-carboxylic acid
CID 139441892
5-amino-2-(hydroxymethyl)-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxan-4-ol
CID 166948238
methyl (3R,4R,6S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylate
CID 159449043
6-tert-butyl-3-[1-[1-carboxy-3-hydroxy-2-(2-methylbutan-2-yloxy)butoxy]-2-hydroxypropoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 126607551
(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid
CID 167018981
actinium;[4-[5-[3-azanidyl-4-(6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide
CID 20734066
6-(hydroxymethyl)-5-propan-2-yloxy-2-[2-(2,4,4-trimethylpentan-2-yloxy)propan-2-yl]oxane-3,4-diol
CID 123753294
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol
CID 139397240

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid (CID 155296683) is (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid is COC(C)(C)[C@@H]1OC(C(=O)O)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid?
The InChIKey is ILAOUXKTUADJOJ-MXQDDLIZSA-N. The full InChI is InChI=1S/C13H24O7/c1-6(2)19-9-7(14)8(15)11(13(3,4)18-5)20-10(9)12(16)17/h6-11,14-15H,1-5H3,(H,16,17)/t7-,8+,9+,10?,11-/m1/s1.
What are the key properties of (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid?
(3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid is sourced from PubChem (CID 155296683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).