[(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate

C18H22O4S — CID 23253901

IUPAC[(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C2(CCCCC2)OC(=O)[C@]1(C)Sc1ccccc1
InChIInChI=1S/C18H22O4S/c1-13(19)21-15-17(2,23-14-9-5-3-6-10-14)16(20)22-18(15)11-7-4-8-12-18/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyJEEXRMROUPMOQV-DOTOQJQBSA-N
MW334.44 g/mol
LogP3.73
Rot. Bonds3

About [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate

[(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate (PubChem CID 23253901) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate
PubChem CID23253901
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name[(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C2(CCCCC2)OC(=O)[C@]1(C)Sc1ccccc1
InChIInChI=1S/C18H22O4S/c1-13(19)21-15-17(2,23-14-9-5-3-6-10-14)16(20)22-18(15)11-7-4-8-12-18/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyJEEXRMROUPMOQV-DOTOQJQBSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate with MolForge

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Related Compounds

Tetramic acid, 76
CID 91899484
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
(3aR,7aS)-3-(phenylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12209244
(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 15705127
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecane-2,10-dione
CID 21628098
methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
CID 102351016
(3S,5S)-5-methyl-3-[[(2R,5R)-5-(2-oxobut-3-enyl)oxolan-2-yl]methyl]-3-phenylsulfanyloxolan-2-one
CID 132534599
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate?
The IUPAC name of [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate (CID 23253901) is [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate.
What is the SMILES notation for [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate?
The canonical SMILES for [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate is CC(=O)O[C@@H]1C2(CCCCC2)OC(=O)[C@]1(C)Sc1ccccc1.
What is the InChIKey of [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate?
The InChIKey is JEEXRMROUPMOQV-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22O4S/c1-13(19)21-15-17(2,23-14-9-5-3-6-10-14)16(20)22-18(15)11-7-4-8-12-18/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate?
[(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate has a molecular weight of 334.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-methyl-2-oxo-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-yl] acetate is sourced from PubChem (CID 23253901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).