(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal

C7H14O5 — CID 5461037

IUPAC(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal
SMILESC[C@@H](O)[C@@H](O)[C@](C)(O)[C@H](O)C=O
InChIInChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeyAWWDAEYRNORHRF-DBRKOABJSA-N
MW178.18 g/mol
LogP-1.96
Rot. Bonds4

About (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal

(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal (PubChem CID 5461037) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal
PubChem CID5461037
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal
SMILESC[C@@H](O)[C@@H](O)[C@](C)(O)[C@H](O)C=O
InChIInChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKeyAWWDAEYRNORHRF-DBRKOABJSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal?
The IUPAC name of (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal (CID 5461037) is (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal.
What is the SMILES notation for (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal?
The canonical SMILES for (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal is C[C@@H](O)[C@@H](O)[C@](C)(O)[C@H](O)C=O.
What is the InChIKey of (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal?
The InChIKey is AWWDAEYRNORHRF-DBRKOABJSA-N. The full InChI is InChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal?
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal 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 (2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal is sourced from PubChem (CID 5461037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).