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

C8H16O6 — CID 22887131

IUPAC(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal
SMILESCC(O)[C@@H](O)[C@](C)(O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C8H16O6/c1-4(10)6(12)8(2,14)7(13)5(11)3-9/h3-7,10-14H,1-2H3/t4?,5-,6+,7+,8-/m0/s1
InChIKeyCYSJLLCYCWXARG-IAZHGZDYSA-N
MW208.21 g/mol
LogP-2.60
Rot. Bonds5

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

(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal (PubChem CID 22887131) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal
PubChem CID22887131
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Name(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal
SMILESCC(O)[C@@H](O)[C@](C)(O)[C@H](O)[C@@H](O)C=O
InChIInChI=1S/C8H16O6/c1-4(10)6(12)8(2,14)7(13)5(11)3-9/h3-7,10-14H,1-2H3/t4?,5-,6+,7+,8-/m0/s1
InChIKeyCYSJLLCYCWXARG-IAZHGZDYSA-N
XLogP-2.60
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-2.60
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 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal?
The IUPAC name of (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal (CID 22887131) is (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal.
What is the SMILES notation for (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal?
The canonical SMILES for (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal is CC(O)[C@@H](O)[C@](C)(O)[C@H](O)[C@@H](O)C=O.
What is the InChIKey of (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal?
The InChIKey is CYSJLLCYCWXARG-IAZHGZDYSA-N. The full InChI is InChI=1S/C8H16O6/c1-4(10)6(12)8(2,14)7(13)5(11)3-9/h3-7,10-14H,1-2H3/t4?,5-,6+,7+,8-/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal?
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal has a molecular weight of 208.21 g/mol, XLogP of -2.60, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-4-methylheptanal is sourced from PubChem (CID 22887131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).