(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

C13H18O5 — CID 11107879

IUPAC(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESO=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C13H18O5/c14-7-9-8-5-12(15)17-10(8)6-11(9)18-13-3-1-2-4-16-13/h7-11,13H,1-6H2/t8-,9-,10+,11-,13?/m1/s1
InChIKeyRDULHFRDAIECRP-TWEVDUBQSA-N
MW254.28 g/mol
LogP1.05
Rot. Bonds3

About (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (PubChem CID 11107879) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
PubChem CID11107879
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESO=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C13H18O5/c14-7-9-8-5-12(15)17-10(8)6-11(9)18-13-3-1-2-4-16-13/h7-11,13H,1-6H2/t8-,9-,10+,11-,13?/m1/s1
InChIKeyRDULHFRDAIECRP-TWEVDUBQSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde with MolForge

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Related Compounds

(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
Furo[3',2'-3,4]cyclopenta[1,2-d][1,3]-dioxin-6-one, perhydro-2-methyl-
CID 543124
(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 135078571
4-(Dimethoxymethyl)hexahydro-2H-oxireno[2',3':3,4]cyclopenta[1,2-c]furan-2-one
CID 554376
(1S,3aS,6R,6aS)-6-(methoxymethoxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-1-carbaldehyde
CID 11020245
Hyoomulowiajaa-wdhpuftpsa-
CID 23262644
methyl 7-[(1R,2R,3R,5S)-5-acetoxy-2-formyl-3-(2-tetrahydropyranyl-oxy)cyclopentyl]heptanate
CID 11729034
5-Hydroxy-4-(oxan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12774756
5-(Oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 12895802
(1S,5R,6S,7R)-3-oxo-6-Formyl-7-(2-tetrahydropyranyloxy)-2-oxabicyclo[3.3.0]octane
CID 12895803
Methyl 7-[5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 13018123
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 13018124

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (CID 11107879) is (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is O=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The InChIKey is RDULHFRDAIECRP-TWEVDUBQSA-N. The full InChI is InChI=1S/C13H18O5/c14-7-9-8-5-12(15)17-10(8)6-11(9)18-13-3-1-2-4-16-13/h7-11,13H,1-6H2/t8-,9-,10+,11-,13?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde has a molecular weight of 254.28 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 11107879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).