(2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde

C10H18O5 — CID 58631006

IUPAC(2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde
SMILESCC[C@@H]1C(CO)O[C@@H](CO)C(C=O)[C@@H]1O
InChIInChI=1S/C10H18O5/c1-2-6-8(4-12)15-9(5-13)7(3-11)10(6)14/h3,6-10,12-14H,2,4-5H2,1H3/t6-,7?,8?,9+,10-/m1/s1
InChIKeyJRQHISAIAKJLRM-HVUYTDGYSA-N
MW218.25 g/mol
LogP-1.06
Rot. Bonds4

About (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde

(2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde (PubChem CID 58631006) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde.

Molecular Properties

Compound Name(2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde
PubChem CID58631006
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde
SMILESCC[C@@H]1C(CO)O[C@@H](CO)C(C=O)[C@@H]1O
InChIInChI=1S/C10H18O5/c1-2-6-8(4-12)15-9(5-13)7(3-11)10(6)14/h3,6-10,12-14H,2,4-5H2,1H3/t6-,7?,8?,9+,10-/m1/s1
InChIKeyJRQHISAIAKJLRM-HVUYTDGYSA-N
XLogP-1.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
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 (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde?
The IUPAC name of (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde (CID 58631006) is (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde.
What is the SMILES notation for (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde?
The canonical SMILES for (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde is CC[C@@H]1C(CO)O[C@@H](CO)C(C=O)[C@@H]1O.
What is the InChIKey of (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde?
The InChIKey is JRQHISAIAKJLRM-HVUYTDGYSA-N. The full InChI is InChI=1S/C10H18O5/c1-2-6-8(4-12)15-9(5-13)7(3-11)10(6)14/h3,6-10,12-14H,2,4-5H2,1H3/t6-,7?,8?,9+,10-/m1/s1.
What are the key properties of (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde?
(2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde has a molecular weight of 218.25 g/mol, XLogP of -1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde is sourced from PubChem (CID 58631006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).