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

C18H24O5S — CID 101198789

IUPAC8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one
SMILESCC(C)C1OC(C)(C)OC12C(=O)C(S(=O)c1ccccc1)CC2O
InChIInChI=1S/C18H24O5S/c1-11(2)16-18(23-17(3,4)22-16)14(19)10-13(15(18)20)24(21)12-8-6-5-7-9-12/h5-9,11,13-14,16,19H,10H2,1-4H3
InChIKeyXNPYORQCILVVFG-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.04
Rot. Bonds3

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

8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one (PubChem CID 101198789) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one.

Molecular Properties

Compound Name8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one
PubChem CID101198789
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one
SMILESCC(C)C1OC(C)(C)OC12C(=O)C(S(=O)c1ccccc1)CC2O
InChIInChI=1S/C18H24O5S/c1-11(2)16-18(23-17(3,4)22-16)14(19)10-13(15(18)20)24(21)12-8-6-5-7-9-12/h5-9,11,13-14,16,19H,10H2,1-4H3
InChIKeyXNPYORQCILVVFG-UHFFFAOYSA-N
XLogP2.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one?
The IUPAC name of 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one (CID 101198789) is 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one.
What is the SMILES notation for 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one?
The canonical SMILES for 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one is CC(C)C1OC(C)(C)OC12C(=O)C(S(=O)c1ccccc1)CC2O.
What is the InChIKey of 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one?
The InChIKey is XNPYORQCILVVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-11(2)16-18(23-17(3,4)22-16)14(19)10-13(15(18)20)24(21)12-8-6-5-7-9-12/h5-9,11,13-14,16,19H,10H2,1-4H3.
What are the key properties of 8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one?
8-(benzenesulfinyl)-6-hydroxy-2,2-dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one has a molecular weight of 352.45 g/mol, XLogP of 2.04, 3 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-4-propan-2-yl-1,3-dioxaspiro[4.4]nonan-9-one is sourced from PubChem (CID 101198789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).