methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate

C18H22O5S — CID 10498052

IUPACmethyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@](CSc3ccccc3)(CC13OCCO3)O2
InChIInChI=1S/C18H22O5S/c1-20-16(19)15-14-7-8-17(23-14,11-18(15)21-9-10-22-18)12-24-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+,17+/m1/s1
InChIKeyZWBQWHDWQPVSHK-VYDXJSESSA-N
MW350.44 g/mol
LogP2.63
Rot. Bonds4

About methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate

methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate (PubChem CID 10498052) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
PubChem CID10498052
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Namemethyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@](CSc3ccccc3)(CC13OCCO3)O2
InChIInChI=1S/C18H22O5S/c1-20-16(19)15-14-7-8-17(23-14,11-18(15)21-9-10-22-18)12-24-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+,17+/m1/s1
InChIKeyZWBQWHDWQPVSHK-VYDXJSESSA-N
XLogP2.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate with MolForge

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Related Compounds

methyl (2S,3R)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70681051
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CID 70685252
methyl (2R,3R)-3-(5-phenylthiophen-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70687402
methyl (2R,3S)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70683176
methyl (2S,3R)-3-thiophen-2-yl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70695772
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 102418613
(3aS,5S,7S,7aR)-5-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-[(2R)-6-oxoheptan-2-yl]-3-(phenylsulfanylmethyl)-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 394129
(5R)-5-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-3-phenylsulfanyloxolan-2-one
CID 134872586
methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 100982338
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
CID 59916237
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
The IUPAC name of methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate (CID 10498052) is methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate.
What is the SMILES notation for methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
The canonical SMILES for methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@](CSc3ccccc3)(CC13OCCO3)O2.
What is the InChIKey of methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
The InChIKey is ZWBQWHDWQPVSHK-VYDXJSESSA-N. The full InChI is InChI=1S/C18H22O5S/c1-20-16(19)15-14-7-8-17(23-14,11-18(15)21-9-10-22-18)12-24-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+,17+/m1/s1.
What are the key properties of methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate is sourced from PubChem (CID 10498052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).