[(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate

C18H24O3S — CID 11163000

IUPAC[(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate
SMILESCC(=O)O[C@H]1COC2(CCCCC2)[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C18H24O3S/c1-14(19)21-15-12-17(22-16-8-4-2-5-9-16)18(20-13-15)10-6-3-7-11-18/h2,4-5,8-9,15,17H,3,6-7,10-13H2,1H3/t15-,17+/m1/s1
InChIKeyJPOCGSAFUZLCHB-WBVHZDCISA-N
MW320.45 g/mol
LogP4.20
Rot. Bonds3

About [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate

[(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate (PubChem CID 11163000) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate
PubChem CID11163000
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name[(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate
SMILESCC(=O)O[C@H]1COC2(CCCCC2)[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C18H24O3S/c1-14(19)21-15-12-17(22-16-8-4-2-5-9-16)18(20-13-15)10-6-3-7-11-18/h2,4-5,8-9,15,17H,3,6-7,10-13H2,1H3/t15-,17+/m1/s1
InChIKeyJPOCGSAFUZLCHB-WBVHZDCISA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate with MolForge

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Related Compounds

(Phenylthio)acetic acid, 2-phenylethyl ester
CID 533054
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
CID 10993739
5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
Phenyl 2,3,4-tri-O-acetyl-a-L-thiorhamnopyranoside
CID 11188229
Phenyl 2,3,4-Tri-O-acetyl-1-thio-alpha-L-rhamnopyranoside
CID 130197816
Cyclohexylmethyl 2,2-difluoropropanoate;1-phenylthian-1-ium-4-one
CID 161727562
[(2S,3R,4S,5R,6R)-6-ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl] acetate
CID 167535474
(6-Ethyl-4-fluoro-5-methyl-2-phenylsulfanyloxan-3-yl) acetate
CID 167656965
(Phenylthio)acetic acid, 4-hexadecyl ester
CID 531734
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
(Phenylthio)acetic acid, 3-phenylpropyl ester
CID 533055

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate?
The IUPAC name of [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate (CID 11163000) is [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate?
The canonical SMILES for [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate is CC(=O)O[C@H]1COC2(CCCCC2)[C@@H](Sc2ccccc2)C1.
What is the InChIKey of [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate?
The InChIKey is JPOCGSAFUZLCHB-WBVHZDCISA-N. The full InChI is InChI=1S/C18H24O3S/c1-14(19)21-15-12-17(22-16-8-4-2-5-9-16)18(20-13-15)10-6-3-7-11-18/h2,4-5,8-9,15,17H,3,6-7,10-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate?
[(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate has a molecular weight of 320.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-phenylsulfanyl-1-oxaspiro[5.5]undecan-3-yl] acetate is sourced from PubChem (CID 11163000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).