3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid

C15H26O10 — CID 51136583

IUPAC3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid
SMILESCC(C)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O
InChIInChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17)
InChIKeyWAZVVEWWTPKVME-UHFFFAOYSA-N
MW366.36 g/mol
LogP-1.62
Rot. Bonds8

About 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid

3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid (PubChem CID 51136583) has the molecular formula C15H26O10 and a molecular weight of 366.36 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid
PubChem CID51136583
Molecular FormulaC15H26O10
Molecular Weight366.36 g/mol
Exact Mass366.15
IUPAC Name3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid
SMILESCC(C)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O
InChIInChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17)
InChIKeyWAZVVEWWTPKVME-UHFFFAOYSA-N
XLogP-1.62
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132
3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid
CID 75984199
2-[(2-methylpropan-2-yl)oxymethyl]-6-propan-2-yloxyoxane-3,4,5-triol
CID 134475233
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
CID 124906198
[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12,15-trienoate
CID 67800482
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 54285262
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid (CID 51136583) is 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid is CC(C)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid?
The InChIKey is WAZVVEWWTPKVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O10/c1-7(2)24-14-13(21)12(20)11(19)8(25-14)6-23-10(18)5-15(3,22)4-9(16)17/h7-8,11-14,19-22H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid?
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid has a molecular weight of 366.36 g/mol, XLogP of -1.62, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl)methoxy]pentanoic acid is sourced from PubChem (CID 51136583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).