(3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

C9H12O4 — CID 58654717

IUPAC(3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESCO[C@@H]1CC2OC(=O)C[C@@H]2C1C=O
InChIInChI=1S/C9H12O4/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h4-8H,2-3H2,1H3/t5-,6?,7-,8?/m1/s1
InChIKeyMOQAIGQKUKIVAB-RYVOCIFZSA-N
MW184.19 g/mol
LogP0.15
Rot. Bonds2

About (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

(3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (PubChem CID 58654717) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
PubChem CID58654717
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESCO[C@@H]1CC2OC(=O)C[C@@H]2C1C=O
InChIInChI=1S/C9H12O4/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h4-8H,2-3H2,1H3/t5-,6?,7-,8?/m1/s1
InChIKeyMOQAIGQKUKIVAB-RYVOCIFZSA-N
XLogP0.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.15
H-Bond Donors ≤ 50
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 (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (CID 58654717) is (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is CO[C@@H]1CC2OC(=O)C[C@@H]2C1C=O.
What is the InChIKey of (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The InChIKey is MOQAIGQKUKIVAB-RYVOCIFZSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-7-3-8-5(6(7)4-10)2-9(11)13-8/h4-8H,2-3H2,1H3/t5-,6?,7-,8?/m1/s1.
What are the key properties of (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
(3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R)-5-methoxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 58654717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).