6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]

C20H26O5S — CID 11337920

IUPAC6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H26O5S/c1-19(13-26(21,22)18-5-3-2-4-6-18)12-23-20(25-24-19)16-8-14-7-15(10-16)11-17(20)9-14/h2-6,14-17H,7-13H2,1H3
InChIKeyNVDSNXGQMHWLBF-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.35
Rot. Bonds3

About 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]

6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 11337920) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID11337920
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CS(=O)(=O)c2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H26O5S/c1-19(13-26(21,22)18-5-3-2-4-6-18)12-23-20(25-24-19)16-8-14-7-15(10-16)11-17(20)9-14/h2-6,14-17H,7-13H2,1H3
InChIKeyNVDSNXGQMHWLBF-UHFFFAOYSA-N
XLogP3.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11710665
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 46210513
CID 9979435
CID 9979435
CID 20801874
CID 20801874
(4R)-4-[(S)-fluoro(phenylsulfanyl)methyl]spiro[1,3-dioxolane-2,2'-adamantane]
CID 101341051
8-[1-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 10924957
6-Methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11279444
3-(Benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.11]heptadecane
CID 11502445
3-(Benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11531063
3-(Benzenesulfonylmethyl)-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11580675
10-(Benzenesulfonylmethyl)-9-tert-butyl-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11596092
7-(Benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane
CID 20653358

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] (CID 11337920) is 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] is CC1(CS(=O)(=O)c2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is NVDSNXGQMHWLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-19(13-26(21,22)18-5-3-2-4-6-18)12-23-20(25-24-19)16-8-14-7-15(10-16)11-17(20)9-14/h2-6,14-17H,7-13H2,1H3.
What are the key properties of 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 378.49 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 11337920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).