(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate

C20H30O5S — CID 163663916

IUPAC(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC3(CCC(C(C)(C)C)CC3)O2)cc1
InChIInChI=1S/C20H30O5S/c1-15-5-7-18(8-6-15)26(21,22)24-14-17-13-23-20(25-17)11-9-16(10-12-20)19(2,3)4/h5-8,16-17H,9-14H2,1-4H3
InChIKeyIWSNZQRJALRFSB-UHFFFAOYSA-N
MW382.52 g/mol
LogP4.05
Rot. Bonds4

About (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate

(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate (PubChem CID 163663916) has the molecular formula C20H30O5S and a molecular weight of 382.52 g/mol. Its IUPAC name is (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate
PubChem CID163663916
Molecular FormulaC20H30O5S
Molecular Weight382.52 g/mol
Exact Mass382.18
IUPAC Name(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC3(CCC(C(C)(C)C)CC3)O2)cc1
InChIInChI=1S/C20H30O5S/c1-15-5-7-18(8-6-15)26(21,22)24-14-17-13-23-20(25-17)11-9-16(10-12-20)19(2,3)4/h5-8,16-17H,9-14H2,1-4H3
InChIKeyIWSNZQRJALRFSB-UHFFFAOYSA-N
XLogP4.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate (CID 163663916) is (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC3(CCC(C(C)(C)C)CC3)O2)cc1.
What is the InChIKey of (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is IWSNZQRJALRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5S/c1-15-5-7-18(8-6-15)26(21,22)24-14-17-13-23-20(25-17)11-9-16(10-12-20)19(2,3)4/h5-8,16-17H,9-14H2,1-4H3.
What are the key properties of (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate?
(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 382.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 163663916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).