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

C9H14O3 — CID 59897424

IUPAC(2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESCC1C[C@@H]2O[C@@H](O)C[C@@H]2[C@H]1C=O
InChIInChI=1S/C9H14O3/c1-5-2-8-6(7(5)4-10)3-9(11)12-8/h4-9,11H,2-3H2,1H3/t5?,6-,7+,8+,9-/m1/s1
InChIKeyGMOZOQHABZSJLB-LAGCOZKGSA-N
MW170.21 g/mol
LogP0.56
Rot. Bonds1

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

(2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (PubChem CID 59897424) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
PubChem CID59897424
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESCC1C[C@@H]2O[C@@H](O)C[C@@H]2[C@H]1C=O
InChIInChI=1S/C9H14O3/c1-5-2-8-6(7(5)4-10)3-9(11)12-8/h4-9,11H,2-3H2,1H3/t5?,6-,7+,8+,9-/m1/s1
InChIKeyGMOZOQHABZSJLB-LAGCOZKGSA-N
XLogP0.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 14015997
2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carbaldehyde
CID 131973068
(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
(2R,3aR,4R,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 14016001
2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 22085162
(1R,4S,6R,7S,10R)-3-hydroxy-2-oxatricyclo[5.2.1.04,10]decane-6-carbaldehyde
CID 122378529
2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 130035314
(3aR,4R,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 130754551
(2R,3aR,4S,6aS)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
CID 130754584
2-[(3aS,4R,6aR)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetaldehyde
CID 130956237

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (CID 59897424) is (2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is CC1C[C@@H]2O[C@@H](O)C[C@@H]2[C@H]1C=O.
What is the InChIKey of (2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The InChIKey is GMOZOQHABZSJLB-LAGCOZKGSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-2-8-6(7(5)4-10)3-9(11)12-8/h4-9,11H,2-3H2,1H3/t5?,6-,7+,8+,9-/m1/s1.
What are the key properties of (2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
(2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,4S,6aS)-2-hydroxy-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 59897424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).