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

C9H14O4 — CID 22788203

IUPAC(6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESCOC1CC2C(C=O)C(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?/m0/s1
InChIKeyBZLWKUPYKKOOHV-JBZFENEHSA-N
MW186.21 g/mol
LogP-0.06
Rot. Bonds2

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

(6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (PubChem CID 22788203) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
PubChem CID22788203
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde
SMILESCOC1CC2C(C=O)C(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?/m0/s1
InChIKeyBZLWKUPYKKOOHV-JBZFENEHSA-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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Related Compounds

(3aR,4R,5R,6aS)-Hexahydro-2-oxo-5-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-cyclopenta[b]furan-4-carboxaldehyde
CID 11107879
(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 10889249
(3aR,4S,5R,6aS)-Hexahydro-4-(hydroxymethyl)-5-methoxy-2H-cyclopentafuran-2-one
CID 25020819
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 12796353
(3aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 88749843
[4-(Hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 12770861
methyl 2-[(2S,3aR,4S,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
CID 14293109
[(3aS,4R,5S,6aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 11053004
[(3aR,4S,5R,6aS)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl acetate
CID 10910884
methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
CID 11638262
5-Hydroxy-4-(oxan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12774756

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde (CID 22788203) is (6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is COC1CC2C(C=O)C(O)C[C@@H]2O1.
What is the InChIKey of (6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
The InChIKey is BZLWKUPYKKOOHV-JBZFENEHSA-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?/m0/s1.
What are the key properties of (6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde?
(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 (6aS)-5-hydroxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 22788203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).