(3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid

C13H24O7 — CID 145011329

IUPAC(3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid
SMILESCC(C)CO[C@@H]1C(C(=O)O)OC(C(C)(C)O)C(O)C1O
InChIInChI=1S/C13H24O7/c1-6(2)5-19-9-7(14)8(15)11(13(3,4)18)20-10(9)12(16)17/h6-11,14-15,18H,5H2,1-4H3,(H,16,17)/t7?,8?,9-,10?,11?/m0/s1
InChIKeyNSBGZGGXWXGLQO-PHTNZYORSA-N
MW292.33 g/mol
LogP-0.63
Rot. Bonds5

About (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid

(3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid (PubChem CID 145011329) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid
PubChem CID145011329
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name(3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid
SMILESCC(C)CO[C@@H]1C(C(=O)O)OC(C(C)(C)O)C(O)C1O
InChIInChI=1S/C13H24O7/c1-6(2)5-19-9-7(14)8(15)11(13(3,4)18)20-10(9)12(16)17/h6-11,14-15,18H,5H2,1-4H3,(H,16,17)/t7?,8?,9-,10?,11?/m0/s1
InChIKeyNSBGZGGXWXGLQO-PHTNZYORSA-N
XLogP-0.63
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3,4,5-trihydroxy-6-(2-hydroxypropan-2-yl)oxane-2-carboxylic acid
CID 167018981
(3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid
CID 155296683
(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
4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
CID 155235961
(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
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,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
CID 153301820
(2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid
CID 155324894
(2S,4S,5S)-6-(hydroxymethyl)-2,5-bis(2-methylpropoxy)oxane-3,4-diol
CID 59745844
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
2-(2-methylpropoxy)cyclopentane-1-carboxylic acid
CID 18953099
[4,5-dihydroxy-6-(2-methylbut-2-enoxymethyl)-2-(2-methylpropoxy)oxan-3-yl] acetate
CID 162898413

Frequently Asked Questions

What is the IUPAC name of (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid?
The IUPAC name of (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid (CID 145011329) is (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid.
What is the SMILES notation for (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid?
The canonical SMILES for (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid is CC(C)CO[C@@H]1C(C(=O)O)OC(C(C)(C)O)C(O)C1O.
What is the InChIKey of (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid?
The InChIKey is NSBGZGGXWXGLQO-PHTNZYORSA-N. The full InChI is InChI=1S/C13H24O7/c1-6(2)5-19-9-7(14)8(15)11(13(3,4)18)20-10(9)12(16)17/h6-11,14-15,18H,5H2,1-4H3,(H,16,17)/t7?,8?,9-,10?,11?/m0/s1.
What are the key properties of (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid?
(3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of -0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,5-dihydroxy-6-(2-hydroxypropan-2-yl)-3-(2-methylpropoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 145011329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).