4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid

C13H24O6 — CID 91135529

IUPAC4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
SMILESCCC(C(C)O)C1OC(OC)(C(=O)O)CC(O)C1C
InChIInChI=1S/C13H24O6/c1-5-9(8(3)14)11-7(2)10(15)6-13(18-4,19-11)12(16)17/h7-11,14-15H,5-6H2,1-4H3,(H,16,17)
InChIKeyGKZLMUDPMLRFKJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.61
Rot. Bonds5

About 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid

4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid (PubChem CID 91135529) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
PubChem CID91135529
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
SMILESCCC(C(C)O)C1OC(OC)(C(=O)O)CC(O)C1C
InChIInChI=1S/C13H24O6/c1-5-9(8(3)14)11-7(2)10(15)6-13(18-4,19-11)12(16)17/h7-11,14-15H,5-6H2,1-4H3,(H,16,17)
InChIKeyGKZLMUDPMLRFKJ-UHFFFAOYSA-N
XLogP0.61
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-6-[(1R,2E)-1-hydroxy-2-propoxyiminoethyl]-2-methoxy-5-methyloxane-2-carboxylic acid
CID 170051192
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-propan-2-yloxyoxane-2-carboxylic acid
CID 59002765
6-(3-deuterio-1,2-dihydroxypropyl)-4-hydroxy-5-methyl-2-(3-methylbutoxy)oxane-2-carboxylic acid;methane
CID 162167278
(2R,4R,5R)-6-[(2R)-1,2-dihydroxy-3-(methylamino)propyl]-4,5-dihydroxy-2-methoxyoxane-2-carboxylic acid
CID 121313131
5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 164764589
6-(1,3-dihydroxy-2-methylpropyl)-4-hydroxy-5-[hydroxy-[2-(methylamino)acetyl]amino]-2-methoxyoxane-2-carboxylic acid
CID 163990277
methyl 5-amino-6-(1,2-dihydroxybutyl)-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 20695384
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-(propylamino)oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-methoxy-5-(propylamino)oxane-2-carboxylic acid
CID 102028042
methyl (4S,5R)-6-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4-hydroxy-2-methoxy-5-methyloxane-2-carboxylate
CID 58083971
(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 58718665
(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
(4R,5R)-4-hydroxy-2,5-dimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90347658

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid (CID 91135529) is 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid is CCC(C(C)O)C1OC(OC)(C(=O)O)CC(O)C1C.
What is the InChIKey of 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid?
The InChIKey is GKZLMUDPMLRFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-5-9(8(3)14)11-7(2)10(15)6-13(18-4,19-11)12(16)17/h7-11,14-15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid?
4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 91135529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).