(7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one

C21H20O3S — CID 54752067

IUPAC(7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(C[C@@H]1C1c3ccccc3Sc3ccccc31)OCCO2
InChIInChI=1S/C21H20O3S/c22-17-9-10-21(23-11-12-24-21)13-16(17)20-14-5-1-3-7-18(14)25-19-8-4-2-6-15(19)20/h1-8,16,20H,9-13H2/t16-/m0/s1
InChIKeyITTDXHQYQANZBZ-INIZCTEOSA-N
MW352.45 g/mol
LogP4.40
Rot. Bonds1

About (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one

(7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 54752067) has the molecular formula C21H20O3S and a molecular weight of 352.45 g/mol. Its IUPAC name is (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name(7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID54752067
Molecular FormulaC21H20O3S
Molecular Weight352.45 g/mol
Exact Mass352.11
IUPAC Name(7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(C[C@@H]1C1c3ccccc3Sc3ccccc31)OCCO2
InChIInChI=1S/C21H20O3S/c22-17-9-10-21(23-11-12-24-21)13-16(17)20-14-5-1-3-7-18(14)25-19-8-4-2-6-15(19)20/h1-8,16,20H,9-13H2/t16-/m0/s1
InChIKeyITTDXHQYQANZBZ-INIZCTEOSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-Phenylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 394586
9-[2,2-Bis(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394588
(3'S,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 15448597
5-(2-phenylethyl)-3-[2-(9H-thioxanthen-9-yl)acetyl]oxolane-2,4-dione
CID 90750019
ethyl 2-(9H-thioxanthen-9-yl)propanoate
CID 177714775
ethyl 2-(9H-thioxanthen-9-yl)acetate
CID 177728342
7-[3,3-Bis(phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 10884187
(3'R,4'aR,8'aS)-6',7'-dimethyl-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 15448596
(3S)-3-(9H-thioxanthen-9-yl)oxan-4-one
CID 54752064
(3'R,4'aR,8'aS)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062122
(3'S,4'aS,8'aR)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062123
(3'R,4'aS,8'aR)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydronaphthalene]-1'-one
CID 101062124

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one (CID 54752067) is (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(C[C@@H]1C1c3ccccc3Sc3ccccc31)OCCO2.
What is the InChIKey of (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is ITTDXHQYQANZBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20O3S/c22-17-9-10-21(23-11-12-24-21)13-16(17)20-14-5-1-3-7-18(14)25-19-8-4-2-6-15(19)20/h1-8,16,20H,9-13H2/t16-/m0/s1.
What are the key properties of (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one?
(7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 352.45 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(9H-thioxanthen-9-yl)-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 54752067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).