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

C8H14O5 — CID 54241710

IUPAC(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H]([C@@H](O)CO)[C@@H](C=O)O1
InChIInChI=1S/C8H14O5/c1-8(2)12-6(4-10)7(13-8)5(11)3-9/h4-7,9,11H,3H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyQQMGPCNMYKBXNC-XVMARJQXSA-N
MW190.19 g/mol
LogP-0.94
Rot. Bonds3

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

(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 54241710) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID54241710
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCC1(C)O[C@@H]([C@@H](O)CO)[C@@H](C=O)O1
InChIInChI=1S/C8H14O5/c1-8(2)12-6(4-10)7(13-8)5(11)3-9/h4-7,9,11H,3H2,1-2H3/t5-,6+,7-/m0/s1
InChIKeyQQMGPCNMYKBXNC-XVMARJQXSA-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 (4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 54241710) is (4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CC1(C)O[C@@H]([C@@H](O)CO)[C@@H](C=O)O1.
What is the InChIKey of (4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is QQMGPCNMYKBXNC-XVMARJQXSA-N. The full InChI is InChI=1S/C8H14O5/c1-8(2)12-6(4-10)7(13-8)5(11)3-9/h4-7,9,11H,3H2,1-2H3/t5-,6+,7-/m0/s1.
What are the key properties of (4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde 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 (4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 54241710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).