(3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde

C7H10O4 — CID 88928744

IUPAC(3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde
SMILESO=C[C@H]1OCC[C@@]2(CO2)[C@@H]1O
InChIInChI=1S/C7H10O4/c8-3-5-6(9)7(4-11-7)1-2-10-5/h3,5-6,9H,1-2,4H2/t5-,6-,7-/m1/s1
InChIKeyVXTKACGLZKZCCG-FSDSQADBSA-N
MW158.15 g/mol
LogP-0.90
Rot. Bonds1

About (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde

(3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde (PubChem CID 88928744) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde.

Molecular Properties

Compound Name(3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde
PubChem CID88928744
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde
SMILESO=C[C@H]1OCC[C@@]2(CO2)[C@@H]1O
InChIInChI=1S/C7H10O4/c8-3-5-6(9)7(4-11-7)1-2-10-5/h3,5-6,9H,1-2,4H2/t5-,6-,7-/m1/s1
InChIKeyVXTKACGLZKZCCG-FSDSQADBSA-N
XLogP-0.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde?
The IUPAC name of (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde (CID 88928744) is (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde.
What is the SMILES notation for (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde?
The canonical SMILES for (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde is O=C[C@H]1OCC[C@@]2(CO2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde?
The InChIKey is VXTKACGLZKZCCG-FSDSQADBSA-N. The full InChI is InChI=1S/C7H10O4/c8-3-5-6(9)7(4-11-7)1-2-10-5/h3,5-6,9H,1-2,4H2/t5-,6-,7-/m1/s1.
What are the key properties of (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde?
(3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde has a molecular weight of 158.15 g/mol, XLogP of -0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-hydroxy-1,6-dioxaspiro[2.5]octane-5-carbaldehyde is sourced from PubChem (CID 88928744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).