3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane

C15H20O4S — CID 5180440

IUPAC3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCCC1OC2(C)CC(S(=O)(=O)c3ccccc3)CC1O2
InChIInChI=1S/C15H20O4S/c1-3-13-14-9-12(10-15(2,18-13)19-14)20(16,17)11-7-5-4-6-8-11/h4-8,12-14H,3,9-10H2,1-2H3
InChIKeyKYUURSSCXNRXMX-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.53
Rot. Bonds3

About 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane

3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 5180440) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane
PubChem CID5180440
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane
SMILESCCC1OC2(C)CC(S(=O)(=O)c3ccccc3)CC1O2
InChIInChI=1S/C15H20O4S/c1-3-13-14-9-12(10-15(2,18-13)19-14)20(16,17)11-7-5-4-6-8-11/h4-8,12-14H,3,9-10H2,1-2H3
InChIKeyKYUURSSCXNRXMX-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(+-)-endo-7-Ethyl-5-methyl-3-(phenylsulfonyl)-6,8-dioxa-bicyclo[3.2.1]octan
CID 366363
6-(Benzenesulfonylmethyl)-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71597311
[(1'R,5'R,7'S)-5'-ethylspiro[1,3-dithiolane-2,2'-6,8-dioxabicyclo[3.2.1]octane]-7'-yl]methyl 4-methylbenzenesulfonate
CID 10905817
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2S)-6-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran
CID 11327296
(4R)-4-[(2S)-1-(benzenesulfonyl)propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11832967
(1r,2r,5r)-2-Benzenesulfonyl-6,8-dioxa-bicyclo[3.2.1]octan-3-one
CID 12015989
1,3-Dioxolane, 2-methyl-2-[2-(phenylsulfonyl)ethyl]-
CID 12222743
[4-(Benzenesulfonyl)-2-methyl-6-(oxan-2-yloxy)pentadec-2-en-5-yl] acetate
CID 13265394
(4R,6R)-4-(benzenesulfinyl)-6-methyl-1,10-dioxaspiro[4.5]decane
CID 13924998
(2R,4R,5R)-2-methyl-4-[(S)-phenylsulfinyl]-1,10-dioxaspiro[4.5]decane
CID 14212295
(4R,4aR,6S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 14730010

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane (CID 5180440) is 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane is CCC1OC2(C)CC(S(=O)(=O)c3ccccc3)CC1O2.
What is the InChIKey of 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is KYUURSSCXNRXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-3-13-14-9-12(10-15(2,18-13)19-14)20(16,17)11-7-5-4-6-8-11/h4-8,12-14H,3,9-10H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane?
3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 296.39 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 5180440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).