(1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one

C18H24O7S — CID 24906224

IUPAC(1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
SMILESCO[C@@]1(C)OC[C@@]2(O[C@]1(C)OC)C(=O)C(S(=O)c1ccccc1)C[C@@H]2O
InChIInChI=1S/C18H24O7S/c1-16(22-3)17(2,23-4)25-18(11-24-16)14(19)10-13(15(18)20)26(21)12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3/t13?,14-,16-,17-,18-,26?/m0/s1
InChIKeyCJELXFIZWLGEKL-GAUZQARPSA-N
MW384.45 g/mol
LogP1.01
Rot. Bonds4

About (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one

(1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one (PubChem CID 24906224) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
PubChem CID24906224
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name(1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one
SMILESCO[C@@]1(C)OC[C@@]2(O[C@]1(C)OC)C(=O)C(S(=O)c1ccccc1)C[C@@H]2O
InChIInChI=1S/C18H24O7S/c1-16(22-3)17(2,23-4)25-18(11-24-16)14(19)10-13(15(18)20)26(21)12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3/t13?,14-,16-,17-,18-,26?/m0/s1
InChIKeyCJELXFIZWLGEKL-GAUZQARPSA-N
XLogP1.01
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one with MolForge

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Related Compounds

(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 10982212
2,3-Dihydroxy-4-[(2-methylpropan-2-yl)oxymethyl]-5-phenylsulfanylcyclopentan-1-one
CID 123967508
8-(Benzenesulfinyl)-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]nonan-9-one
CID 11370322
(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 (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one?
The IUPAC name of (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one (CID 24906224) is (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one.
What is the SMILES notation for (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one?
The canonical SMILES for (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one is CO[C@@]1(C)OC[C@@]2(O[C@]1(C)OC)C(=O)C(S(=O)c1ccccc1)C[C@@H]2O.
What is the InChIKey of (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one?
The InChIKey is CJELXFIZWLGEKL-GAUZQARPSA-N. The full InChI is InChI=1S/C18H24O7S/c1-16(22-3)17(2,23-4)25-18(11-24-16)14(19)10-13(15(18)20)26(21)12-8-6-5-7-9-12/h5-9,13-14,19H,10-11H2,1-4H3/t13?,14-,16-,17-,18-,26?/m0/s1.
What are the key properties of (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one?
(1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one has a molecular weight of 384.45 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S,8S)-3-(benzenesulfinyl)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]decan-4-one is sourced from PubChem (CID 24906224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).