4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid

C13H24O7 — CID 155235961

IUPAC4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
SMILESCC(C)OC1OC(C(=O)O)C(OC(C)(C)C)C(O)C1O
InChIInChI=1S/C13H24O7/c1-6(2)18-12-8(15)7(14)9(20-13(3,4)5)10(19-12)11(16)17/h6-10,12,14-15H,1-5H3,(H,16,17)
InChIKeyMSUFUULWNUCSEN-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.13
Rot. Bonds4

About 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid

4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid (PubChem CID 155235961) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
PubChem CID155235961
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
SMILESCC(C)OC1OC(C(=O)O)C(OC(C)(C)C)C(O)C1O
InChIInChI=1S/C13H24O7/c1-6(2)18-12-8(15)7(14)9(20-13(3,4)5)10(19-12)11(16)17/h6-10,12,14-15H,1-5H3,(H,16,17)
InChIKeyMSUFUULWNUCSEN-UHFFFAOYSA-N
XLogP0.13
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
6-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxyoxane-3,4-diol
CID 166832148
3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 70797512
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
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
(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
(3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid
CID 71153812

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid (CID 155235961) is 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid is CC(C)OC1OC(C(=O)O)C(OC(C)(C)C)C(O)C1O.
What is the InChIKey of 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid?
The InChIKey is MSUFUULWNUCSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7/c1-6(2)18-12-8(15)7(14)9(20-13(3,4)5)10(19-12)11(16)17/h6-10,12,14-15H,1-5H3,(H,16,17).
What are the key properties of 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid?
4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid is sourced from PubChem (CID 155235961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).