(2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde

C9H16O4 — CID 59085458

IUPAC(2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde
SMILESCC1C(O)[C@H](C)C(CO)O[C@H]1C=O
InChIInChI=1S/C9H16O4/c1-5-7(3-10)13-8(4-11)6(2)9(5)12/h3,5-9,11-12H,4H2,1-2H3/t5?,6-,7+,8?,9?/m1/s1
InChIKeyLQSCRNHQTKOFHT-MGPOHBFLSA-N
MW188.22 g/mol
LogP-0.42
Rot. Bonds2

About (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde

(2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde (PubChem CID 59085458) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde
PubChem CID59085458
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde
SMILESCC1C(O)[C@H](C)C(CO)O[C@H]1C=O
InChIInChI=1S/C9H16O4/c1-5-7(3-10)13-8(4-11)6(2)9(5)12/h3,5-9,11-12H,4H2,1-2H3/t5?,6-,7+,8?,9?/m1/s1
InChIKeyLQSCRNHQTKOFHT-MGPOHBFLSA-N
XLogP-0.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.42
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

Methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate
CID 90787107
2,3-Difluoro-4-hydroxy-6-(hydroxymethyl)-5-methyloxane-2-carboxylic acid
CID 91062983
3-Ethyl-4-hydroxy-6-(methoxymethyl)-5-methyloxane-2-carboxylic acid
CID 18343516
3,4-Dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid
CID 18756060
3,4-Dimethoxy-5,6-dimethyloxane-2-carbaldehyde
CID 20662025
4-Hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 20683787
5-(1,2-Dimethoxypropyl)-4-hydroxynonanal
CID 21571622
3,4-Dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 22966559
(2R,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxane-2-carbaldehyde
CID 53975086
3,5-Dihydroxy-2-methyl-6-propan-2-yloxane-4-carbaldehyde
CID 58012617
1-(6-Ethyl-4,5-dihydroxy-3-methyloxan-2-yl)ethanone
CID 58201918
(2R,4R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxane-3-carbaldehyde
CID 58631006

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde?
The IUPAC name of (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde (CID 59085458) is (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde.
What is the SMILES notation for (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde?
The canonical SMILES for (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde is CC1C(O)[C@H](C)C(CO)O[C@H]1C=O.
What is the InChIKey of (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde?
The InChIKey is LQSCRNHQTKOFHT-MGPOHBFLSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-7(3-10)13-8(4-11)6(2)9(5)12/h3,5-9,11-12H,4H2,1-2H3/t5?,6-,7+,8?,9?/m1/s1.
What are the key properties of (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde?
(2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde has a molecular weight of 188.22 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxane-2-carbaldehyde is sourced from PubChem (CID 59085458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).