(2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate

C12H24O5S — CID 129239842

IUPAC(2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate
SMILESCCCC1(CCC)OCC(COS(C)(=O)=O)CO1
InChIInChI=1S/C12H24O5S/c1-4-6-12(7-5-2)15-8-11(9-16-12)10-17-18(3,13)14/h11H,4-10H2,1-3H3
InChIKeyPKRVBHATMTZPCN-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.92
Rot. Bonds7

About (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate

(2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate (PubChem CID 129239842) has the molecular formula C12H24O5S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate
PubChem CID129239842
Molecular FormulaC12H24O5S
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name(2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate
SMILESCCCC1(CCC)OCC(COS(C)(=O)=O)CO1
InChIInChI=1S/C12H24O5S/c1-4-6-12(7-5-2)15-8-11(9-16-12)10-17-18(3,13)14/h11H,4-10H2,1-3H3
InChIKeyPKRVBHATMTZPCN-UHFFFAOYSA-N
XLogP1.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate 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 (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate?
The IUPAC name of (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate (CID 129239842) is (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate.
What is the SMILES notation for (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate?
The canonical SMILES for (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate is CCCC1(CCC)OCC(COS(C)(=O)=O)CO1.
What is the InChIKey of (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate?
The InChIKey is PKRVBHATMTZPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5S/c1-4-6-12(7-5-2)15-8-11(9-16-12)10-17-18(3,13)14/h11H,4-10H2,1-3H3.
What are the key properties of (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate?
(2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate has a molecular weight of 280.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dipropyl-1,3-dioxan-5-yl)methyl methanesulfonate is sourced from PubChem (CID 129239842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).