[(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate

C17H22O4S — CID 11141821

IUPAC[(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate
SMILESCC(=O)O[C@H]1COC2(CCOCC2)[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C17H22O4S/c1-13(18)21-14-11-16(22-15-5-3-2-4-6-15)17(20-12-14)7-9-19-10-8-17/h2-6,14,16H,7-12H2,1H3/t14-,16+/m1/s1
InChIKeyKCAGBLIMIIHWBX-ZBFHGGJFSA-N
MW322.43 g/mol
LogP3.05
Rot. Bonds3

About [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate

[(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate (PubChem CID 11141821) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate
PubChem CID11141821
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name[(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate
SMILESCC(=O)O[C@H]1COC2(CCOCC2)[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C17H22O4S/c1-13(18)21-14-11-16(22-15-5-3-2-4-6-15)17(20-12-14)7-9-19-10-8-17/h2-6,14,16H,7-12H2,1H3/t14-,16+/m1/s1
InChIKeyKCAGBLIMIIHWBX-ZBFHGGJFSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
beta-D-Glucopyranoside, phenylmethyl 1-thio-, tetraacetate
CID 259720
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
CID 10993739
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
4-Methylphenyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10411640
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate?
The IUPAC name of [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate (CID 11141821) is [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate?
The canonical SMILES for [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate is CC(=O)O[C@H]1COC2(CCOCC2)[C@@H](Sc2ccccc2)C1.
What is the InChIKey of [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate?
The InChIKey is KCAGBLIMIIHWBX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H22O4S/c1-13(18)21-14-11-16(22-15-5-3-2-4-6-15)17(20-12-14)7-9-19-10-8-17/h2-6,14,16H,7-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate?
[(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate has a molecular weight of 322.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-phenylsulfanyl-1,9-dioxaspiro[5.5]undecan-3-yl] acetate is sourced from PubChem (CID 11141821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).