2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde

C11H16O4 — CID 11310382

IUPAC2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde
SMILESCO[C@H]1O[C@@H](OC)[C@H]2[C@@H]1C=C[C@H]2CC=O
InChIInChI=1S/C11H16O4/c1-13-10-8-4-3-7(5-6-12)9(8)11(14-2)15-10/h3-4,6-11H,5H2,1-2H3/t7-,8-,9+,10-,11+/m0/s1
InChIKeyNQFCERDXDKWUAI-QUARPLMYSA-N
MW212.24 g/mol
LogP0.97
Rot. Bonds4

About 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde

2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde (PubChem CID 11310382) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde
PubChem CID11310382
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde
SMILESCO[C@H]1O[C@@H](OC)[C@H]2[C@@H]1C=C[C@H]2CC=O
InChIInChI=1S/C11H16O4/c1-13-10-8-4-3-7(5-6-12)9(8)11(14-2)15-10/h3-4,6-11H,5H2,1-2H3/t7-,8-,9+,10-,11+/m0/s1
InChIKeyNQFCERDXDKWUAI-QUARPLMYSA-N
XLogP0.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Oxabicyclo[3.3.0]oct-7-en-2-one, 4-methoxy-7-methyl-, trans-
CID 573006
(1R,4S,5R)-4,5-bis(methoxymethoxymethyl)cyclopent-2-ene-1-carbaldehyde
CID 10728978
1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one
CID 10932720
2-[(1S,3R)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde
CID 101332974

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde?
The IUPAC name of 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde (CID 11310382) is 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde is CO[C@H]1O[C@@H](OC)[C@H]2[C@@H]1C=C[C@H]2CC=O.
What is the InChIKey of 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde?
The InChIKey is NQFCERDXDKWUAI-QUARPLMYSA-N. The full InChI is InChI=1S/C11H16O4/c1-13-10-8-4-3-7(5-6-12)9(8)11(14-2)15-10/h3-4,6-11H,5H2,1-2H3/t7-,8-,9+,10-,11+/m0/s1.
What are the key properties of 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde?
2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde has a molecular weight of 212.24 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,3aR,4R,6aS)-1,3-dimethoxy-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetaldehyde is sourced from PubChem (CID 11310382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).