(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate

C18H26O5S — CID 19694029

IUPAC(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCC(C)(C)CO3)cc1
InChIInChI=1S/C18H26O5S/c1-14-4-6-16(7-5-14)24(19,20)23-15-8-10-18(11-9-15)21-12-17(2,3)13-22-18/h4-7,15H,8-13H2,1-3H3
InChIKeyAPTMRFRRPUUYOL-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.41
Rot. Bonds3

About (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate

(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate (PubChem CID 19694029) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate
PubChem CID19694029
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCC(C)(C)CO3)cc1
InChIInChI=1S/C18H26O5S/c1-14-4-6-16(7-5-14)24(19,20)23-15-8-10-18(11-9-15)21-12-17(2,3)13-22-18/h4-7,15H,8-13H2,1-3H3
InChIKeyAPTMRFRRPUUYOL-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.41
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 (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate (CID 19694029) is (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3(CC2)OCC(C)(C)CO3)cc1.
What is the InChIKey of (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate?
The InChIKey is APTMRFRRPUUYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5S/c1-14-4-6-16(7-5-14)24(19,20)23-15-8-10-18(11-9-15)21-12-17(2,3)13-22-18/h4-7,15H,8-13H2,1-3H3.
What are the key properties of (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate?
(3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate has a molecular weight of 354.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 19694029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).