(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid

C10H18O6 — CID 122544007

IUPAC(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
SMILESCC1O[C@@H](O[C@H](C)CC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C10H18O6/c1-5(3-9(13)14)15-10-8(12)4-7(11)6(2)16-10/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)/t5-,6?,7-,8+,10-/m1/s1
InChIKeyVQZVOFZWXBQLCG-CXMYSLKMSA-N
MW234.25 g/mol
LogP-0.28
Rot. Bonds4

About (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid

(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid (PubChem CID 122544007) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
PubChem CID122544007
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid
SMILESCC1O[C@@H](O[C@H](C)CC(=O)O)[C@@H](O)C[C@H]1O
InChIInChI=1S/C10H18O6/c1-5(3-9(13)14)15-10-8(12)4-7(11)6(2)16-10/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)/t5-,6?,7-,8+,10-/m1/s1
InChIKeyVQZVOFZWXBQLCG-CXMYSLKMSA-N
XLogP-0.28
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid?
The IUPAC name of (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid (CID 122544007) is (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid.
What is the SMILES notation for (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid?
The canonical SMILES for (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid is CC1O[C@@H](O[C@H](C)CC(=O)O)[C@@H](O)C[C@H]1O.
What is the InChIKey of (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid?
The InChIKey is VQZVOFZWXBQLCG-CXMYSLKMSA-N. The full InChI is InChI=1S/C10H18O6/c1-5(3-9(13)14)15-10-8(12)4-7(11)6(2)16-10/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)/t5-,6?,7-,8+,10-/m1/s1.
What are the key properties of (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid?
(3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid has a molecular weight of 234.25 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R,3S,5R)-3,5-dihydroxy-6-methyloxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 122544007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).