(2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C8H14O5 — CID 22840175

IUPAC(2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC1(C)O[C@@H]([C@H](O)C=O)[C@@H](CO)O1
InChIInChI=1S/C8H14O5/c1-8(2)12-6(4-10)7(13-8)5(11)3-9/h3,5-7,10-11H,4H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyRNCDLMVMDQUSGI-QYNIQEEDSA-N
MW190.19 g/mol
LogP-0.94
Rot. Bonds3

About (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

(2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 22840175) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID22840175
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC1(C)O[C@@H]([C@H](O)C=O)[C@@H](CO)O1
InChIInChI=1S/C8H14O5/c1-8(2)12-6(4-10)7(13-8)5(11)3-9/h3,5-7,10-11H,4H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyRNCDLMVMDQUSGI-QYNIQEEDSA-N
XLogP-0.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
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 (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 22840175) is (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is CC1(C)O[C@@H]([C@H](O)C=O)[C@@H](CO)O1.
What is the InChIKey of (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is RNCDLMVMDQUSGI-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H14O5/c1-8(2)12-6(4-10)7(13-8)5(11)3-9/h3,5-7,10-11H,4H2,1-2H3/t5-,6-,7+/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
(2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 190.19 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 22840175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).