(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C8H14O4 — CID 119087566

IUPAC(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC[C@H](O)[C@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C8H14O4/c1-5(10)7-6(4-9)11-8(2,3)12-7/h4-7,10H,1-3H3/t5-,6-,7+/m0/s1
InChIKeyWJLMQXVXCVMYJZ-LYFYHCNISA-N
MW174.20 g/mol
LogP0.09
Rot. Bonds2

About (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 119087566) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID119087566
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC[C@H](O)[C@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C8H14O4/c1-5(10)7-6(4-9)11-8(2,3)12-7/h4-7,10H,1-3H3/t5-,6-,7+/m0/s1
InChIKeyWJLMQXVXCVMYJZ-LYFYHCNISA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 119087566) is (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C[C@H](O)[C@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is WJLMQXVXCVMYJZ-LYFYHCNISA-N. The full InChI is InChI=1S/C8H14O4/c1-5(10)7-6(4-9)11-8(2,3)12-7/h4-7,10H,1-3H3/t5-,6-,7+/m0/s1.
What are the key properties of (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 174.20 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 119087566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).