2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde

C9H12O3 — CID 11400998

IUPAC2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde
SMILESO=CC[C@@H]1CC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C9H12O3/c10-4-3-6-1-2-8-7(6)5-9(11)12-8/h4,6-8H,1-3,5H2/t6-,7+,8-/m0/s1
InChIKeyICCGWZNNUGCXFN-RNJXMRFFSA-N
MW168.19 g/mol
LogP0.92
Rot. Bonds2

About 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde

2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde (PubChem CID 11400998) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde
PubChem CID11400998
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde
SMILESO=CC[C@@H]1CC[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C9H12O3/c10-4-3-6-1-2-8-7(6)5-9(11)12-8/h4,6-8H,1-3,5H2/t6-,7+,8-/m0/s1
InChIKeyICCGWZNNUGCXFN-RNJXMRFFSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Oxatricyclo[4.2.1.03,9]nonan-4-one
CID 12820553
methyl 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetate
CID 11030779
(3S,3aS,6aS)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265863
(3R,3aS,6aS)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265865
(3aR,4S,5S,6aS)-5-fluoro-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
CID 55296418
(3aR,4R,5R,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59065315
(3aR,4R,5S,6aS)-4-ethyl-5-fluoro-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59956908
(3aR,6aS)-4,4-dimethyl-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 15259808
(4S)-4-(2-iodoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 134854891
2-[(4S)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid
CID 134854920
3-(2-Oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 135004916
(3S,3aS)-3-ethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139265860

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde?
The IUPAC name of 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde (CID 11400998) is 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde is O=CC[C@@H]1CC[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde?
The InChIKey is ICCGWZNNUGCXFN-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H12O3/c10-4-3-6-1-2-8-7(6)5-9(11)12-8/h4,6-8H,1-3,5H2/t6-,7+,8-/m0/s1.
What are the key properties of 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde?
2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetaldehyde is sourced from PubChem (CID 11400998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).