(3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde

C7H12O4 — CID 126723392

IUPAC(3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde
SMILESC[C@H]1OC(CO)[C@@H](C=O)[C@@H]1O
InChIInChI=1S/C7H12O4/c1-4-7(10)5(2-8)6(3-9)11-4/h2,4-7,9-10H,3H2,1H3/t4-,5-,6?,7-/m1/s1
InChIKeyJCCYHXBDSGJOJF-RARXMTEBSA-N
MW160.17 g/mol
LogP-1.06
Rot. Bonds2

About (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde

(3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde (PubChem CID 126723392) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde
PubChem CID126723392
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde
SMILESC[C@H]1OC(CO)[C@@H](C=O)[C@@H]1O
InChIInChI=1S/C7H12O4/c1-4-7(10)5(2-8)6(3-9)11-4/h2,4-7,9-10H,3H2,1H3/t4-,5-,6?,7-/m1/s1
InChIKeyJCCYHXBDSGJOJF-RARXMTEBSA-N
XLogP-1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4,5-bis(hydroxymethyl)-2-methyloxolan-3-ol
CID 88976527
(2R,4R,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 157377669
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(3S,4R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59039787
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
(3S,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbaldehyde
CID 170416081
(2R,5R)-6-(hydroxymethyl)-2,4,5-trimethyloxan-3-ol
CID 168899706

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde?
The IUPAC name of (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde (CID 126723392) is (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde is C[C@H]1OC(CO)[C@@H](C=O)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde?
The InChIKey is JCCYHXBDSGJOJF-RARXMTEBSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-7(10)5(2-8)6(3-9)11-4/h2,4-7,9-10H,3H2,1H3/t4-,5-,6?,7-/m1/s1.
What are the key properties of (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde?
(3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde has a molecular weight of 160.17 g/mol, XLogP of -1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-hydroxy-2-(hydroxymethyl)-5-methyloxolane-3-carbaldehyde is sourced from PubChem (CID 126723392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).