6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde

C13H14O3 — CID 162398860

IUPAC6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESO=CC1=CC=CC=C([C@@H]2CCCC(=O)O2)C1
InChIInChI=1S/C13H14O3/c14-9-10-4-1-2-5-11(8-10)12-6-3-7-13(15)16-12/h1-2,4-5,9,12H,3,6-8H2/t12-/m0/s1
InChIKeyMXDNENMGJGJTAR-LBPRGKRZSA-N
MW218.25 g/mol
LogP2.09
Rot. Bonds2

About 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde

6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 162398860) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID162398860
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESO=CC1=CC=CC=C([C@@H]2CCCC(=O)O2)C1
InChIInChI=1S/C13H14O3/c14-9-10-4-1-2-5-11(8-10)12-6-3-7-13(15)16-12/h1-2,4-5,9,12H,3,6-8H2/t12-/m0/s1
InChIKeyMXDNENMGJGJTAR-LBPRGKRZSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde (CID 162398860) is 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde is O=CC1=CC=CC=C([C@@H]2CCCC(=O)O2)C1.
What is the InChIKey of 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is MXDNENMGJGJTAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14O3/c14-9-10-4-1-2-5-11(8-10)12-6-3-7-13(15)16-12/h1-2,4-5,9,12H,3,6-8H2/t12-/m0/s1.
What are the key properties of 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde?
6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 218.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 162398860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).