1,3-dioxepan-2-one;propane-1,2,3-triol

C8H16O6 — CID 175550093

IUPAC1,3-dioxepan-2-one;propane-1,2,3-triol
SMILESO=C1OCCCCO1.OCC(O)CO
InChIInChI=1S/C5H8O3.C3H8O3/c6-5-7-3-1-2-4-8-5;4-1-3(6)2-5/h1-4H2;3-6H,1-2H2
InChIKeyFWPUYWLSGGAYPU-UHFFFAOYSA-N
MW208.21 g/mol
LogP-0.73
Rot. Bonds2

About 1,3-dioxepan-2-one;propane-1,2,3-triol

1,3-dioxepan-2-one;propane-1,2,3-triol (PubChem CID 175550093) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1,3-dioxepan-2-one;propane-1,2,3-triol.

Molecular Properties

Compound Name1,3-dioxepan-2-one;propane-1,2,3-triol
PubChem CID175550093
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Name1,3-dioxepan-2-one;propane-1,2,3-triol
SMILESO=C1OCCCCO1.OCC(O)CO
InChIInChI=1S/C5H8O3.C3H8O3/c6-5-7-3-1-2-4-8-5;4-1-3(6)2-5/h1-4H2;3-6H,1-2H2
InChIKeyFWPUYWLSGGAYPU-UHFFFAOYSA-N
XLogP-0.73
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1,3-dioxepan-2-one;propane-1,2,3-triol 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 1,3-dioxepan-2-one;propane-1,2,3-triol?
The IUPAC name of 1,3-dioxepan-2-one;propane-1,2,3-triol (CID 175550093) is 1,3-dioxepan-2-one;propane-1,2,3-triol.
What is the SMILES notation for 1,3-dioxepan-2-one;propane-1,2,3-triol?
The canonical SMILES for 1,3-dioxepan-2-one;propane-1,2,3-triol is O=C1OCCCCO1.OCC(O)CO.
What is the InChIKey of 1,3-dioxepan-2-one;propane-1,2,3-triol?
The InChIKey is FWPUYWLSGGAYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C3H8O3/c6-5-7-3-1-2-4-8-5;4-1-3(6)2-5/h1-4H2;3-6H,1-2H2.
What are the key properties of 1,3-dioxepan-2-one;propane-1,2,3-triol?
1,3-dioxepan-2-one;propane-1,2,3-triol has a molecular weight of 208.21 g/mol, XLogP of -0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxepan-2-one;propane-1,2,3-triol is sourced from PubChem (CID 175550093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).