spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate

C23H34O4S — CID 165035679

IUPACspiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)CC3)cc1.OC1CCC2(CC1)CC2
InChIInChI=1S/C15H20O3S.C8H14O/c1-12-2-4-14(5-3-12)19(16,17)18-13-6-8-15(9-7-13)10-11-15;9-7-1-3-8(4-2-7)5-6-8/h2-5,13H,6-11H2,1H3;7,9H,1-6H2
InChIKeyNINDDDBSDJQTGG-UHFFFAOYSA-N
MW406.59 g/mol
LogP5.12
Rot. Bonds3

About spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate

spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate (PubChem CID 165035679) has the molecular formula C23H34O4S and a molecular weight of 406.59 g/mol. Its IUPAC name is spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namespiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
PubChem CID165035679
Molecular FormulaC23H34O4S
Molecular Weight406.59 g/mol
Exact Mass406.22
IUPAC Namespiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)CC3)cc1.OC1CCC2(CC1)CC2
InChIInChI=1S/C15H20O3S.C8H14O/c1-12-2-4-14(5-3-12)19(16,17)18-13-6-8-15(9-7-13)10-11-15;9-7-1-3-8(4-2-7)5-6-8/h2-5,13H,6-11H2,1H3;7,9H,1-6H2
InChIKeyNINDDDBSDJQTGG-UHFFFAOYSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate with MolForge

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Related Compounds

1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161145350
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
[4-methyl-4-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071883
[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl] 4-methylbenzenesulfonate
CID 178016239
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
ethyl 1,4-bis-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 175505300
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol
CID 67174130
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
magnesium;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate;ethyne;(4-ethynyl-4-hydroxycyclohexyl) 4-methylbenzenesulfonate;methane;(4-oxocyclohexyl) 4-methylbenzenesulfonate;bromide;hydrochloride
CID 167612683

Frequently Asked Questions

What is the IUPAC name of spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate?
The IUPAC name of spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate (CID 165035679) is spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate.
What is the SMILES notation for spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate?
The canonical SMILES for spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3(CC2)CC3)cc1.OC1CCC2(CC1)CC2.
What is the InChIKey of spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate?
The InChIKey is NINDDDBSDJQTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S.C8H14O/c1-12-2-4-14(5-3-12)19(16,17)18-13-6-8-15(9-7-13)10-11-15;9-7-1-3-8(4-2-7)5-6-8/h2-5,13H,6-11H2,1H3;7,9H,1-6H2.
What are the key properties of spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate?
spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate has a molecular weight of 406.59 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2.5]octan-6-ol;spiro[2.5]octan-6-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 165035679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).