1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate

C23H34O8S — CID 161145350

IUPAC1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.OC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H20O5S.C8H14O3/c1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;9-7-1-3-8(4-2-7)10-5-6-11-8/h2-5,13H,6-11H2,1H3;7,9H,1-6H2
InChIKeyUNZAOEJJFUFOOK-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.05
Rot. Bonds3

About 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate

1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate (PubChem CID 161145350) has the molecular formula C23H34O8S and a molecular weight of 470.58 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
PubChem CID161145350
Molecular FormulaC23H34O8S
Molecular Weight470.58 g/mol
Exact Mass470.20
IUPAC Name1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.OC1CCC2(CC1)OCCO2
InChIInChI=1S/C15H20O5S.C8H14O3/c1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;9-7-1-3-8(4-2-7)10-5-6-11-8/h2-5,13H,6-11H2,1H3;7,9H,1-6H2
InChIKeyUNZAOEJJFUFOOK-UHFFFAOYSA-N
XLogP3.05
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate (CID 161145350) is 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.OC1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate?
The InChIKey is UNZAOEJJFUFOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S.C8H14O3/c1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;9-7-1-3-8(4-2-7)10-5-6-11-8/h2-5,13H,6-11H2,1H3;7,9H,1-6H2.
What are the key properties of 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate?
1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate has a molecular weight of 470.58 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 161145350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).