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

C8H12O3 — CID 130754551

IUPAC(3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESO=C[C@@H]1CC[C@@H]2OC(O)C[C@H]12
InChIInChI=1S/C8H12O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h4-8,10H,1-3H2/t5-,6+,7-,8?/m0/s1
InChIKeyUQQXMBYARUDFQB-SZVWITLZSA-N
MW156.18 g/mol
LogP0.32
Rot. Bonds1

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

(3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (PubChem CID 130754551) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
PubChem CID130754551
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESO=C[C@@H]1CC[C@@H]2OC(O)C[C@H]12
InChIInChI=1S/C8H12O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h4-8,10H,1-3H2/t5-,6+,7-,8?/m0/s1
InChIKeyUQQXMBYARUDFQB-SZVWITLZSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.32
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

2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 14015997
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
(2R,3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 11041405
(3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 14015998
(2S,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 14016000

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (CID 130754551) is (3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is O=C[C@@H]1CC[C@@H]2OC(O)C[C@H]12.
What is the InChIKey of (3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The InChIKey is UQQXMBYARUDFQB-SZVWITLZSA-N. The full InChI is InChI=1S/C8H12O3/c9-4-5-1-2-7-6(5)3-8(10)11-7/h4-8,10H,1-3H2/t5-,6+,7-,8?/m0/s1.
What are the key properties of (3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
(3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde has a molecular weight of 156.18 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 130754551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).