(1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane

C14H18O4S — CID 90661825

IUPAC(1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@]12CO[C@@](C)(C[C@H](S(=O)(=O)c3ccccc3)C1)O2
InChIInChI=1S/C14H18O4S/c1-13-8-12(9-14(2,18-13)17-10-13)19(15,16)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyGOIBHWFIEDHFHI-MGPQQGTHSA-N
MW282.36 g/mol
LogP2.14
Rot. Bonds2

About (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane

(1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 90661825) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
PubChem CID90661825
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@]12CO[C@@](C)(C[C@H](S(=O)(=O)c3ccccc3)C1)O2
InChIInChI=1S/C14H18O4S/c1-13-8-12(9-14(2,18-13)17-10-13)19(15,16)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyGOIBHWFIEDHFHI-MGPQQGTHSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane (CID 90661825) is (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane is C[C@]12CO[C@@](C)(C[C@H](S(=O)(=O)c3ccccc3)C1)O2.
What is the InChIKey of (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is GOIBHWFIEDHFHI-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H18O4S/c1-13-8-12(9-14(2,18-13)17-10-13)19(15,16)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane?
(1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 282.36 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-3-(benzenesulfonyl)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 90661825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).