7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane

C17H24O4S — CID 20653358

IUPAC7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane
SMILESCC1C(S(=O)(=O)c2ccccc2)C(C)(C)CCC12OCCO2
InChIInChI=1S/C17H24O4S/c1-13-15(22(18,19)14-7-5-4-6-8-14)16(2,3)9-10-17(13)20-11-12-21-17/h4-8,13,15H,9-12H2,1-3H3
InChIKeySQVBZOOWTCUKNP-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.03
Rot. Bonds2

About 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane

7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane (PubChem CID 20653358) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane
PubChem CID20653358
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane
SMILESCC1C(S(=O)(=O)c2ccccc2)C(C)(C)CCC12OCCO2
InChIInChI=1S/C17H24O4S/c1-13-15(22(18,19)14-7-5-4-6-8-14)16(2,3)9-10-17(13)20-11-12-21-17/h4-8,13,15H,9-12H2,1-3H3
InChIKeySQVBZOOWTCUKNP-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Benzenesulfonylmethyl)-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11337920
5-(Benzenesulfonyl)-4-(8-ethyl-1,4-dioxaspiro[4.5]decan-8-yl)-5-fluoro-2-methylpentane-2-sulfinamide
CID 151171815
(1R,4R,7S)-1,7-Dimethyl-7-(phenylsulfonylmethyl)spiro[bicyclo[2.2.1]heptane-2,2'-1,3-dioxolane]
CID 91346939
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
CID 134876254
8-[1-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 10924957
(4R,5R)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 10936738
2-[(2R)-4-(benzenesulfonyl)-2-methylbutyl]-2-(2-methylpropyl)-1,3-dioxolane
CID 11046090
(4R,5S)-4-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 11046091
8-[2-(4-Methylphenyl)sulfonylethylidene]-1,4-dioxaspiro[4.5]decane
CID 71503841
1,1-(Ethylenedioxy)-3-(14-hydroxytetradecyl)-4-methyl-3-(phenylsulfonyl)-cyclohexane
CID 11168132
3-(Benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11531063
1,1-(Ethylenedioxy)-3-(10-hydroxydecyl)-2-methyl-3-(phenylsulfonyl)-cyclohexane
CID 21999126

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane (CID 20653358) is 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane is CC1C(S(=O)(=O)c2ccccc2)C(C)(C)CCC12OCCO2.
What is the InChIKey of 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is SQVBZOOWTCUKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-13-15(22(18,19)14-7-5-4-6-8-14)16(2,3)9-10-17(13)20-11-12-21-17/h4-8,13,15H,9-12H2,1-3H3.
What are the key properties of 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane?
7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 324.44 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 20653358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).