3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid

C13H24O7 — CID 174516009

IUPAC3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
SMILESCC(CC(=O)O)CC(C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O7/c1-6(4-9(15)16)3-7(2)13-12(19)11(18)10(17)8(5-14)20-13/h6-8,10-14,17-19H,3-5H2,1-2H3,(H,15,16)/t6?,7?,8-,10-,11+,12-,13-/m1/s1
InChIKeyWHBWOZGVKHOYRW-QEZIXSMGSA-N
MW292.33 g/mol
LogP-1.03
Rot. Bonds6

About 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid

3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid (PubChem CID 174516009) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid.

Molecular Properties

Compound Name3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
PubChem CID174516009
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid
SMILESCC(CC(=O)O)CC(C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24O7/c1-6(4-9(15)16)3-7(2)13-12(19)11(18)10(17)8(5-14)20-13/h6-8,10-14,17-19H,3-5H2,1-2H3,(H,15,16)/t6?,7?,8-,10-,11+,12-,13-/m1/s1
InChIKeyWHBWOZGVKHOYRW-QEZIXSMGSA-N
XLogP-1.03
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid with MolForge

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Related Compounds

3-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
CID 142588207
2-butan-2-yl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77486705
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
CID 134610723
methyl 5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954138
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-undecan-2-yloxolane-3,4-diol
CID 89443137
ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517608
2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propanoic acid
CID 134518075
2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 142588205
methyl 4-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 166063465
methyl (3S)-4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 101046546

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
The IUPAC name of 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid (CID 174516009) is 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid.
What is the SMILES notation for 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
The canonical SMILES for 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid is CC(CC(=O)O)CC(C)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
The InChIKey is WHBWOZGVKHOYRW-QEZIXSMGSA-N. The full InChI is InChI=1S/C13H24O7/c1-6(4-9(15)16)3-7(2)13-12(19)11(18)10(17)8(5-14)20-13/h6-8,10-14,17-19H,3-5H2,1-2H3,(H,15,16)/t6?,7?,8-,10-,11+,12-,13-/m1/s1.
What are the key properties of 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid?
3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid has a molecular weight of 292.33 g/mol, XLogP of -1.03, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoic acid is sourced from PubChem (CID 174516009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).