(5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one

C16H16O5S — CID 11461357

IUPAC(5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one
SMILESO=C1O[C@]2(CCC[C@@]23C=CCS3(=O)=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C16H16O5S/c17-14-13(12-6-2-1-3-7-12)20-16(21-14)10-4-8-15(16)9-5-11-22(15,18)19/h1-3,5-7,9,13H,4,8,10-11H2/t13-,15-,16+/m1/s1
InChIKeyYLLZQKJRUHUBOI-BMFZPTHFSA-N
MW320.37 g/mol
LogP1.90
Rot. Bonds1

About (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one

(5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one (PubChem CID 11461357) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one.

Molecular Properties

Compound Name(5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one
PubChem CID11461357
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name(5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one
SMILESO=C1O[C@]2(CCC[C@@]23C=CCS3(=O)=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C16H16O5S/c17-14-13(12-6-2-1-3-7-12)20-16(21-14)10-4-8-15(16)9-5-11-22(15,18)19/h1-3,5-7,9,13H,4,8,10-11H2/t13-,15-,16+/m1/s1
InChIKeyYLLZQKJRUHUBOI-BMFZPTHFSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one with MolForge

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Related Compounds

(2R,5S,7S)-7-methyl-2-phenyl-1,4-dioxaspiro[4.5]decan-3-one
CID 7559548
(2S,6S)-6-methyl-2-phenyl-1,4-dioxaspiro[4.5]decan-3-one
CID 101235287
(2R,5R)-2-methyl-2,5-diphenyl-1,3-dioxolan-4-one
CID 102069658
(4S,6S,7S,11R)-15-methyl-4,11-diphenyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 11080061
1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 11762146
(3R,6S)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432934
(3R,6R)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432935
2-phenyl-1-oxaspiro[2.4]hept-5-en-4-one
CID 132501821
(4Z,8Z)-3-phenylspiro[3,7-dihydrocycloocta[c]furan-6,1'-cyclohexane]-1-one
CID 102181930
7-amino-4,4-dioxo-6-phenyl-4lambda6-thia-7-azaspiro[2.5]octan-8-one
CID 10754228
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 18730132

Frequently Asked Questions

What is the IUPAC name of (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one?
The IUPAC name of (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one (CID 11461357) is (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one.
What is the SMILES notation for (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one?
The canonical SMILES for (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one is O=C1O[C@]2(CCC[C@@]23C=CCS3(=O)=O)O[C@@H]1c1ccccc1.
What is the InChIKey of (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one?
The InChIKey is YLLZQKJRUHUBOI-BMFZPTHFSA-N. The full InChI is InChI=1S/C16H16O5S/c17-14-13(12-6-2-1-3-7-12)20-16(21-14)10-4-8-15(16)9-5-11-22(15,18)19/h1-3,5-7,9,13H,4,8,10-11H2/t13-,15-,16+/m1/s1.
What are the key properties of (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one?
(5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one has a molecular weight of 320.37 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,9R)-4,4-dioxo-9-phenyl-7,10-dioxa-4λ6-thiadispiro[4.0.46.35]tridec-1-en-8-one is sourced from PubChem (CID 11461357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).