8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one

C17H22O5S — CID 101198788

IUPAC8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one
SMILESCCC1OC(C)(C)OC12C(=O)C(S(=O)c1ccccc1)CC2O
InChIInChI=1S/C17H22O5S/c1-4-14-17(22-16(2,3)21-14)13(18)10-12(15(17)19)23(20)11-8-6-5-7-9-11/h5-9,12-14,18H,4,10H2,1-3H3
InChIKeyJIMDJMODNFNFAR-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.80
Rot. Bonds3

About 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one

8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one (PubChem CID 101198788) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one.

Molecular Properties

Compound Name8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one
PubChem CID101198788
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one
SMILESCCC1OC(C)(C)OC12C(=O)C(S(=O)c1ccccc1)CC2O
InChIInChI=1S/C17H22O5S/c1-4-14-17(22-16(2,3)21-14)13(18)10-12(15(17)19)23(20)11-8-6-5-7-9-11/h5-9,12-14,18H,4,10H2,1-3H3
InChIKeyJIMDJMODNFNFAR-UHFFFAOYSA-N
XLogP1.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one with MolForge

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Related Compounds

8-(Benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one
CID 11370322
(1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
CID 24906224
(3aS,4S,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 101130623
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 101130625
8-(Benzenesulfinyl)-6-hydroxy-2,2,4,4-tetramethyl-1,3-dioxaspiro[4.4]nonan-9-one
CID 101198787
8-(Benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one
CID 101198789
(1R,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
CID 102405999
(1R,5R,7R,8R)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
CID 102406003

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one?
The IUPAC name of 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one (CID 101198788) is 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one.
What is the SMILES notation for 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one?
The canonical SMILES for 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one is CCC1OC(C)(C)OC12C(=O)C(S(=O)c1ccccc1)CC2O.
What is the InChIKey of 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one?
The InChIKey is JIMDJMODNFNFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-4-14-17(22-16(2,3)21-14)13(18)10-12(15(17)19)23(20)11-8-6-5-7-9-11/h5-9,12-14,18H,4,10H2,1-3H3.
What are the key properties of 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one?
8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one has a molecular weight of 338.43 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfinyl)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one is sourced from PubChem (CID 101198788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).