(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

C24H44O14 — CID 158242237

IUPAC(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
SMILESCC(C)OC1OC(C(=O)O)C(OC(C)C)C(O)C1O.CC(C)OC1O[C@H](C(=O)O)[C@@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/2C12H22O7/c2*1-5(2)17-9-7(13)8(14)12(18-6(3)4)19-10(9)11(15)16/h2*5-10,12-14H,1-4H3,(H,15,16)/t7-,8+,9+,10+,12?;/m1./s1
InChIKeyGFRKPYIKZNQXLZ-WDEGUFFOSA-N
MW556.60 g/mol
LogP-0.53
Rot. Bonds10

About (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

(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 (PubChem CID 158242237) has the molecular formula C24H44O14 and a molecular weight of 556.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158242237
Molecular FormulaC24H44O14
Molecular Weight556.60 g/mol
Exact Mass556.27
IUPAC Name(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
SMILESCC(C)OC1OC(C(=O)O)C(OC(C)C)C(O)C1O.CC(C)OC1O[C@H](C(=O)O)[C@@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/2C12H22O7/c2*1-5(2)17-9-7(13)8(14)12(18-6(3)4)19-10(9)11(15)16/h2*5-10,12-14H,1-4H3,(H,15,16)/t7-,8+,9+,10+,12?;/m1./s1
InChIKeyGFRKPYIKZNQXLZ-WDEGUFFOSA-N
XLogP-0.53
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
CID 155235961
methyl (3R,4R,6S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylate
CID 159449043
(3S,4R,5S,6R)-4,5-dihydroxy-6-(2-methoxypropan-2-yl)-3-propan-2-yloxyoxane-2-carboxylic acid
CID 155296683
2-propan-2-yloxy-5-prop-1-en-2-yloxolane-3,4-diol
CID 166730220
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
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
(3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 174009070
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
CID 160717684
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-oxohexan-2-yloxy)oxane-2-carboxylic acid
CID 101011011

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)OC1OC(C(=O)O)C(OC(C)C)C(O)C1O.CC(C)OC1O[C@H](C(=O)O)[C@@H](OC(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is GFRKPYIKZNQXLZ-WDEGUFFOSA-N. The full InChI is InChI=1S/2C12H22O7/c2*1-5(2)17-9-7(13)8(14)12(18-6(3)4)19-10(9)11(15)16/h2*5-10,12-14H,1-4H3,(H,15,16)/t7-,8+,9+,10+,12?;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 556.60 g/mol, XLogP of -0.53, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158242237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).