1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate

C16H22O5S — CID 15565565

IUPAC1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H22O5S/c1-13-2-4-15(5-3-13)22(17,18)21-12-14-6-8-16(9-7-14)19-10-11-20-16/h2-5,14H,6-12H2,1H3
InChIKeyVKXMNYSKDDXJBB-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.63
Rot. Bonds4

About 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate

1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate (PubChem CID 15565565) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate
PubChem CID15565565
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C16H22O5S/c1-13-2-4-15(5-3-13)22(17,18)21-12-14-6-8-16(9-7-14)19-10-11-20-16/h2-5,14H,6-12H2,1H3
InChIKeyVKXMNYSKDDXJBB-UHFFFAOYSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate 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 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate (CID 15565565) is 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is VKXMNYSKDDXJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-13-2-4-15(5-3-13)22(17,18)21-12-14-6-8-16(9-7-14)19-10-11-20-16/h2-5,14H,6-12H2,1H3.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate?
1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 326.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15565565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).