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

C19H24O7S — CID 10668452

IUPACmethyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H]2CC[C@@](CS(=O)(=O)c3ccccc3)(CC13OCCO3)O2
InChIInChI=1S/C19H24O7S/c1-17(16(20)23-2)15-8-9-18(26-15,12-19(17)24-10-11-25-19)13-27(21,22)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyADNFCDFOJLJLCQ-NJAFHUGGSA-N
MW396.46 g/mol
LogP1.70
Rot. Bonds4

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

methyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate (PubChem CID 10668452) has the molecular formula C19H24O7S and a molecular weight of 396.46 g/mol. Its IUPAC name is methyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
PubChem CID10668452
Molecular FormulaC19H24O7S
Molecular Weight396.46 g/mol
Exact Mass396.12
IUPAC Namemethyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H]2CC[C@@](CS(=O)(=O)c3ccccc3)(CC13OCCO3)O2
InChIInChI=1S/C19H24O7S/c1-17(16(20)23-2)15-8-9-18(26-15,12-19(17)24-10-11-25-19)13-27(21,22)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyADNFCDFOJLJLCQ-NJAFHUGGSA-N
XLogP1.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[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
methyl (1S,2R,5S)-5-[2-(benzenesulfonyl)-1-hydroxy-3-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propyl]-2-ethenyl-2-methylcyclohexane-1-carboxylate
CID 134981921
methyl 2-[(2R,3S,4S,5R,6R)-6-[(4R,5S)-5-[(2S,3S)-5-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypentyl]-2-oxo-1,3-dioxolan-4-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3,5-dimethyloxan-2-yl]acetate
CID 168302248
(1'R,5'S,6'R)-6'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]
CID 10615976
(1'R,5'S,7'S)-7'-(benzenesulfonyl)-1'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]
CID 10805916
methyl (1R,11S,12S,13R,15S)-12-methyl-16-oxo-13-phenylsulfanyl-17-oxatricyclo[9.4.1.112,15]heptadecane-1-carboxylate
CID 100982338
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
2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 130354928
Ethyl 2-[3-(benzenesulfinylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyloxolan-2-yl]acetate
CID 145810671
Ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-yl]acetate
CID 145810676
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 146291502
2-[(2S,5S)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxolan-2-yl]acetaldehyde
CID 146294529

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[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'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate (CID 10668452) is methyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[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'-(benzenesulfonylmethyl)-2'-methylspiro[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'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate is COC(=O)[C@]1(C)[C@H]2CC[C@@](CS(=O)(=O)c3ccccc3)(CC13OCCO3)O2.
What is the InChIKey of methyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
The InChIKey is ADNFCDFOJLJLCQ-NJAFHUGGSA-N. The full InChI is InChI=1S/C19H24O7S/c1-17(16(20)23-2)15-8-9-18(26-15,12-19(17)24-10-11-25-19)13-27(21,22)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)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
methyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate has a molecular weight of 396.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,5'S)-5'-(benzenesulfonylmethyl)-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate is sourced from PubChem (CID 10668452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).