(4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde

C13H16O2 — CID 13386802

IUPAC(4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde
SMILESO=C[C@]12CC=CC[C@@H]1[C@H]1CC=CC[C@H]1O2
InChIInChI=1S/C13H16O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-4,9-12H,5-8H2/t10-,11-,12-,13-/m1/s1
InChIKeyXNYGOEGATLFFOX-FDYHWXHSSA-N
MW204.27 g/mol
LogP2.26
Rot. Bonds1

About (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde

(4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde (PubChem CID 13386802) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde.

Molecular Properties

Compound Name(4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde
PubChem CID13386802
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde
SMILESO=C[C@]12CC=CC[C@@H]1[C@H]1CC=CC[C@H]1O2
InChIInChI=1S/C13H16O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-4,9-12H,5-8H2/t10-,11-,12-,13-/m1/s1
InChIKeyXNYGOEGATLFFOX-FDYHWXHSSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde?
The IUPAC name of (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde (CID 13386802) is (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde.
What is the SMILES notation for (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde?
The canonical SMILES for (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde is O=C[C@]12CC=CC[C@@H]1[C@H]1CC=CC[C@H]1O2.
What is the InChIKey of (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde?
The InChIKey is XNYGOEGATLFFOX-FDYHWXHSSA-N. The full InChI is InChI=1S/C13H16O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-4,9-12H,5-8H2/t10-,11-,12-,13-/m1/s1.
What are the key properties of (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde?
(4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde has a molecular weight of 204.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,9aR,9bR)-4,5a,6,9,9a,9b-hexahydro-1H-dibenzofuran-4a-carbaldehyde is sourced from PubChem (CID 13386802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).