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

C9H12O3 — CID 22805162

IUPAC(3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESC[C@H]1C[C@H]2OC(=O)C[C@H]2[C@@H]1C=O
InChIInChI=1S/C9H12O3/c1-5-2-8-6(7(5)4-10)3-9(11)12-8/h4-8H,2-3H2,1H3/t5-,6-,7+,8+/m0/s1
InChIKeyHSCRZBIHENNWDN-RULNZFCNSA-N
MW168.19 g/mol
LogP0.77
Rot. Bonds1

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

(3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (PubChem CID 22805162) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
PubChem CID22805162
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESC[C@H]1C[C@H]2OC(=O)C[C@H]2[C@@H]1C=O
InChIInChI=1S/C9H12O3/c1-5-2-8-6(7(5)4-10)3-9(11)12-8/h4-8H,2-3H2,1H3/t5-,6-,7+,8+/m0/s1
InChIKeyHSCRZBIHENNWDN-RULNZFCNSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (CID 22805162) is (3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is C[C@H]1C[C@H]2OC(=O)C[C@H]2[C@@H]1C=O.
What is the InChIKey of (3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The InChIKey is HSCRZBIHENNWDN-RULNZFCNSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-2-8-6(7(5)4-10)3-9(11)12-8/h4-8H,2-3H2,1H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of (3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
(3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aR)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 22805162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).