(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal

C7H14O6 — CID 18451710

IUPAC(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal
SMILESC[C@@](O)([C@H](O)CO)[C@H](O)[C@H](O)C=O
InChIInChI=1S/C7H14O6/c1-7(13,5(11)3-9)6(12)4(10)2-8/h2,4-6,9-13H,3H2,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyXYQNWDJVZFWMKQ-DBRKOABJSA-N
MW194.18 g/mol
LogP-2.99
Rot. Bonds5

About (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal

(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal (PubChem CID 18451710) has the molecular formula C7H14O6 and a molecular weight of 194.18 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal
PubChem CID18451710
Molecular FormulaC7H14O6
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal
SMILESC[C@@](O)([C@H](O)CO)[C@H](O)[C@H](O)C=O
InChIInChI=1S/C7H14O6/c1-7(13,5(11)3-9)6(12)4(10)2-8/h2,4-6,9-13H,3H2,1H3/t4-,5-,6-,7-/m1/s1
InChIKeyXYQNWDJVZFWMKQ-DBRKOABJSA-N
XLogP-2.99
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 5-2.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal?
The IUPAC name of (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal (CID 18451710) is (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal.
What is the SMILES notation for (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal?
The canonical SMILES for (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal is C[C@@](O)([C@H](O)CO)[C@H](O)[C@H](O)C=O.
What is the InChIKey of (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal?
The InChIKey is XYQNWDJVZFWMKQ-DBRKOABJSA-N. The full InChI is InChI=1S/C7H14O6/c1-7(13,5(11)3-9)6(12)4(10)2-8/h2,4-6,9-13H,3H2,1H3/t4-,5-,6-,7-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal?
(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal has a molecular weight of 194.18 g/mol, XLogP of -2.99, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-methylhexanal is sourced from PubChem (CID 18451710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).