(4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde

C7H12O5 — CID 57208460

IUPAC(4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde
SMILESCC1(C=O)O[C@@H](CO)[C@H](CO)O1
InChIInChI=1S/C7H12O5/c1-7(4-10)11-5(2-8)6(3-9)12-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyKKEIETOXOZKUTJ-WDSKDSINSA-N
MW176.17 g/mol
LogP-1.33
Rot. Bonds3

About (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde

(4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde (PubChem CID 57208460) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde
PubChem CID57208460
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name(4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde
SMILESCC1(C=O)O[C@@H](CO)[C@H](CO)O1
InChIInChI=1S/C7H12O5/c1-7(4-10)11-5(2-8)6(3-9)12-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1
InChIKeyKKEIETOXOZKUTJ-WDSKDSINSA-N
XLogP-1.33
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13091751
[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 15283501
(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carbaldehyde
CID 174916600
(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbaldehyde
CID 56619210
[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]methanol
CID 14191868
(3R,4S,5R)-2-amino-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 57244459
(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 11513798
(3S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 58701530
N-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]formamide
CID 141001854
disodium;hydride;(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbaldehyde
CID 174930244

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde?
The IUPAC name of (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde (CID 57208460) is (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde.
What is the SMILES notation for (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde?
The canonical SMILES for (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde is CC1(C=O)O[C@@H](CO)[C@H](CO)O1.
What is the InChIKey of (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde?
The InChIKey is KKEIETOXOZKUTJ-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12O5/c1-7(4-10)11-5(2-8)6(3-9)12-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1.
What are the key properties of (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde?
(4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde has a molecular weight of 176.17 g/mol, XLogP of -1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-bis(hydroxymethyl)-2-methyl-1,3-dioxolane-2-carbaldehyde is sourced from PubChem (CID 57208460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).