6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one

C13H22O4 — CID 10083097

IUPAC6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-4-5-6-7-10(14)8-11-9-12(15)17-13(2,3)16-11/h9-10,14H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyLBAIGVHKFRTTPJ-JTQLQIEISA-N
MW242.31 g/mol
LogP2.51
Rot. Bonds6

About 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one

6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 10083097) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID10083097
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one
SMILESCCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C13H22O4/c1-4-5-6-7-10(14)8-11-9-12(15)17-13(2,3)16-11/h9-10,14H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyLBAIGVHKFRTTPJ-JTQLQIEISA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one 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)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one (CID 10083097) is 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one is CCCCC[C@H](O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is LBAIGVHKFRTTPJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-7-10(14)8-11-9-12(15)17-13(2,3)16-11/h9-10,14H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one?
6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 242.31 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-hydroxyheptyl]-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 10083097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).