2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde

C9H14O3 — CID 130956237

IUPAC2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde
SMILESO=CC[C@H]1CC[C@H]2OC(O)C[C@@H]12
InChIInChI=1S/C9H14O3/c10-4-3-6-1-2-8-7(6)5-9(11)12-8/h4,6-9,11H,1-3,5H2/t6-,7+,8-,9?/m1/s1
InChIKeyFJIBKHZAWBEUJJ-OBCZXFEGSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds2

About 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde

2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde (PubChem CID 130956237) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde
PubChem CID130956237
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde
SMILESO=CC[C@H]1CC[C@H]2OC(O)C[C@@H]12
InChIInChI=1S/C9H14O3/c10-4-3-6-1-2-8-7(6)5-9(11)12-8/h4,6-9,11H,1-3,5H2/t6-,7+,8-,9?/m1/s1
InChIKeyFJIBKHZAWBEUJJ-OBCZXFEGSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2S,3aR,4S,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
CID 14293109
2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 14015997
methyl 2-(2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl)acetate
CID 14293107
5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 21498956
(6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 22788203
(2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 59897424
(2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 88839303
(2S,3aS,4S,5S,6aR)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 88839304
(2S,3aR,5S)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 88839326
(2S,3aS,4S,5S)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 88839327
(2S,3aS,4R,5S,6aR)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 88843711
methyl 2-[(2R,3aR,4S,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
CID 10703193

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde?
The IUPAC name of 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde (CID 130956237) is 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde is O=CC[C@H]1CC[C@H]2OC(O)C[C@@H]12.
What is the InChIKey of 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde?
The InChIKey is FJIBKHZAWBEUJJ-OBCZXFEGSA-N. The full InChI is InChI=1S/C9H14O3/c10-4-3-6-1-2-8-7(6)5-9(11)12-8/h4,6-9,11H,1-3,5H2/t6-,7+,8-,9?/m1/s1.
What are the key properties of 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde?
2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde has a molecular weight of 170.21 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde is sourced from PubChem (CID 130956237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).