(3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one

C7H14O5 — CID 91150207

IUPAC(3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one
SMILESC[C@@H](O)[C@@H](O)[C@](C)(O)C(=O)CO
InChIInChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h4,6,8-9,11-12H,3H2,1-2H3/t4-,6-,7-/m1/s1
InChIKeySXOJLTBGEJEWAN-QPPQHZFASA-N
MW178.18 g/mol
LogP-1.96
Rot. Bonds4

About (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one

(3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one (PubChem CID 91150207) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one
PubChem CID91150207
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one
SMILESC[C@@H](O)[C@@H](O)[C@](C)(O)C(=O)CO
InChIInChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h4,6,8-9,11-12H,3H2,1-2H3/t4-,6-,7-/m1/s1
InChIKeySXOJLTBGEJEWAN-QPPQHZFASA-N
XLogP-1.96
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one?
The IUPAC name of (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one (CID 91150207) is (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one?
The canonical SMILES for (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one is C[C@@H](O)[C@@H](O)[C@](C)(O)C(=O)CO.
What is the InChIKey of (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one?
The InChIKey is SXOJLTBGEJEWAN-QPPQHZFASA-N. The full InChI is InChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h4,6,8-9,11-12H,3H2,1-2H3/t4-,6-,7-/m1/s1.
What are the key properties of (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one?
(3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one has a molecular weight of 178.18 g/mol, XLogP of -1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,3,4,5-tetrahydroxy-3-methylhexan-2-one is sourced from PubChem (CID 91150207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).