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

C9H14O4 — CID 88839303

IUPAC(2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESCO[C@@H]1C[C@@H]2C(C=O)[C@@H](O)C[C@@H]2O1
InChIInChI=1S/C9H14O4/c1-12-9-2-5-6(4-10)7(11)3-8(5)13-9/h4-9,11H,2-3H2,1H3/t5-,6?,7+,8+,9+/m1/s1
InChIKeyBZLWKUPYKKOOHV-GLYPELGDSA-N
MW186.21 g/mol
LogP-0.06
Rot. Bonds2

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

(2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (PubChem CID 88839303) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
PubChem CID88839303
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESCO[C@@H]1C[C@@H]2C(C=O)[C@@H](O)C[C@@H]2O1
InChIInChI=1S/C9H14O4/c1-12-9-2-5-6(4-10)7(11)3-8(5)13-9/h4-9,11H,2-3H2,1H3/t5-,6?,7+,8+,9+/m1/s1
InChIKeyBZLWKUPYKKOOHV-GLYPELGDSA-N
XLogP-0.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
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 (2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (CID 88839303) is (2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is CO[C@@H]1C[C@@H]2C(C=O)[C@@H](O)C[C@@H]2O1.
What is the InChIKey of (2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The InChIKey is BZLWKUPYKKOOHV-GLYPELGDSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-9-2-5-6(4-10)7(11)3-8(5)13-9/h4-9,11H,2-3H2,1H3/t5-,6?,7+,8+,9+/m1/s1.
What are the key properties of (2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
(2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde has a molecular weight of 186.21 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5S,6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 88839303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).