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

C12H22O8 — CID 91607694

IUPAC4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
SMILESCC(CCC(=O)O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O8/c1-6(2-3-8(14)15)5-19-12-11(18)10(17)9(16)7(4-13)20-12/h6-7,9-13,16-18H,2-5H2,1H3,(H,14,15)/t6?,7-,9-,10+,11-,12-/m1/s1
InChIKeyNAZWEYCCNXURCL-SXNZSZCHSA-N
MW294.30 g/mol
LogP-1.70
Rot. Bonds7

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

4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid (PubChem CID 91607694) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
PubChem CID91607694
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
SMILESCC(CCC(=O)O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O8/c1-6(2-3-8(14)15)5-19-12-11(18)10(17)9(16)7(4-13)20-12/h6-7,9-13,16-18H,2-5H2,1H3,(H,14,15)/t6?,7-,9-,10+,11-,12-/m1/s1
InChIKeyNAZWEYCCNXURCL-SXNZSZCHSA-N
XLogP-1.70
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
The IUPAC name of 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid (CID 91607694) is 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid.
What is the SMILES notation for 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
The canonical SMILES for 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid is CC(CCC(=O)O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
The InChIKey is NAZWEYCCNXURCL-SXNZSZCHSA-N. The full InChI is InChI=1S/C12H22O8/c1-6(2-3-8(14)15)5-19-12-11(18)10(17)9(16)7(4-13)20-12/h6-7,9-13,16-18H,2-5H2,1H3,(H,14,15)/t6?,7-,9-,10+,11-,12-/m1/s1.
What are the key properties of 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid has a molecular weight of 294.30 g/mol, XLogP of -1.70, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid is sourced from PubChem (CID 91607694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).