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

C15H18O5S — CID 11370322

IUPAC8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one
SMILESCC1(C)OCC2(O1)C(=O)C(S(=O)c1ccccc1)CC2O
InChIInChI=1S/C15H18O5S/c1-14(2)19-9-15(20-14)12(16)8-11(13(15)17)21(18)10-6-4-3-5-7-10/h3-7,11-12,16H,8-9H2,1-2H3
InChIKeyYZZKTRORKPNSCD-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.02
Rot. Bonds2

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

8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one (PubChem CID 11370322) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one.

Molecular Properties

Compound Name8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one
PubChem CID11370322
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one
SMILESCC1(C)OCC2(O1)C(=O)C(S(=O)c1ccccc1)CC2O
InChIInChI=1S/C15H18O5S/c1-14(2)19-9-15(20-14)12(16)8-11(13(15)17)21(18)10-6-4-3-5-7-10/h3-7,11-12,16H,8-9H2,1-2H3
InChIKeyYZZKTRORKPNSCD-UHFFFAOYSA-N
XLogP1.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 126639595
(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)-4-ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one
CID 101198788
8-(Benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one
CID 101198789
(5S,7R,8R)-3-(benzenesulfinyl)-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
CID 101505254
(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)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one?
The IUPAC name of 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one (CID 11370322) is 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one.
What is the SMILES notation for 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one?
The canonical SMILES for 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one is CC1(C)OCC2(O1)C(=O)C(S(=O)c1ccccc1)CC2O.
What is the InChIKey of 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one?
The InChIKey is YZZKTRORKPNSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-14(2)19-9-15(20-14)12(16)8-11(13(15)17)21(18)10-6-4-3-5-7-10/h3-7,11-12,16H,8-9H2,1-2H3.
What are the key properties of 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one?
8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one has a molecular weight of 310.37 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one is sourced from PubChem (CID 11370322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).