(3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde

C8H8O4 — CID 44519379

IUPAC(3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde
SMILESO=C[C@H]1C=C[C@@H]2OC(=O)C[C@@H]2O1
InChIInChI=1S/C8H8O4/c9-4-5-1-2-6-7(11-5)3-8(10)12-6/h1-2,4-7H,3H2/t5-,6+,7+/m1/s1
InChIKeyLMUKROVAHVTPFX-VQVTYTSYSA-N
MW168.15 g/mol
LogP-0.18
Rot. Bonds1

About (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde

(3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde (PubChem CID 44519379) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde.

Molecular Properties

Compound Name(3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde
PubChem CID44519379
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde
SMILESO=C[C@H]1C=C[C@@H]2OC(=O)C[C@@H]2O1
InChIInChI=1S/C8H8O4/c9-4-5-1-2-6-7(11-5)3-8(10)12-6/h1-2,4-7H,3H2/t5-,6+,7+/m1/s1
InChIKeyLMUKROVAHVTPFX-VQVTYTSYSA-N
XLogP-0.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde with MolForge

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Related Compounds

[(Z,1R)-1-[(2S,3S)-3-formyloxiran-2-yl]-4-prop-2-enoxybut-2-enyl] acetate
CID 25210041
(2S,7S,7aS)-7-methyl-2-[(E)-prop-1-enyl]-7,7a-dihydrofuro[3,4-b]pyran-3,5-dione
CID 11183379
(3aS,7aS)-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 14139064
2-Oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde
CID 75040585

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde?
The IUPAC name of (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde (CID 44519379) is (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde.
What is the SMILES notation for (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde?
The canonical SMILES for (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde is O=C[C@H]1C=C[C@@H]2OC(=O)C[C@@H]2O1.
What is the InChIKey of (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde?
The InChIKey is LMUKROVAHVTPFX-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H8O4/c9-4-5-1-2-6-7(11-5)3-8(10)12-6/h1-2,4-7H,3H2/t5-,6+,7+/m1/s1.
What are the key properties of (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde?
(3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde has a molecular weight of 168.15 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-2-oxo-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-5-carbaldehyde is sourced from PubChem (CID 44519379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).