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

C19H24O5S — CID 10666478

IUPACmethyl (1'R,2'R,5'S)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H]2CC[C@@](CSc3ccccc3)(CC13OCCO3)O2
InChIInChI=1S/C19H24O5S/c1-17(16(20)21-2)15-8-9-18(24-15,12-19(17)22-10-11-23-19)13-25-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyRHCVTCRWBPPODM-NJAFHUGGSA-N
MW364.46 g/mol
LogP3.02
Rot. Bonds4

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

methyl (1'R,2'R,5'S)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate (PubChem CID 10666478) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is methyl (1'R,2'R,5'S)-2'-methyl-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)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
PubChem CID10666478
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Namemethyl (1'R,2'R,5'S)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H]2CC[C@@](CSc3ccccc3)(CC13OCCO3)O2
InChIInChI=1S/C19H24O5S/c1-17(16(20)21-2)15-8-9-18(24-15,12-19(17)22-10-11-23-19)13-25-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyRHCVTCRWBPPODM-NJAFHUGGSA-N
XLogP3.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
methyl (1S,4S,6R)-1,4-dimethyl-3-oxo-6-(phenylsulfanylmethyl)-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 168330947
4-(4-Methylphenyl)sulfanyl-3,9,12-trioxadispiro[4.2.48.25]tetradecan-2-one
CID 11325115
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
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70802945
2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 130354928
(3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 141977519

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'R,5'S)-2'-methyl-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)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate (CID 10666478) is methyl (1'R,2'R,5'S)-2'-methyl-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)-2'-methyl-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)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate is COC(=O)[C@]1(C)[C@H]2CC[C@@](CSc3ccccc3)(CC13OCCO3)O2.
What is the InChIKey of methyl (1'R,2'R,5'S)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
The InChIKey is RHCVTCRWBPPODM-NJAFHUGGSA-N. The full InChI is InChI=1S/C19H24O5S/c1-17(16(20)21-2)15-8-9-18(24-15,12-19(17)22-10-11-23-19)13-25-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,17+,18+/m1/s1.
What are the key properties of methyl (1'R,2'R,5'S)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
methyl (1'R,2'R,5'S)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate has a molecular weight of 364.46 g/mol, XLogP of 3.02, 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)-2'-methyl-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate is sourced from PubChem (CID 10666478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).