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

C20H26O7S — CID 10787712

IUPACmethyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H]2CC[C@@](C(C)S(=O)(=O)c3ccccc3)(CC13OCCO3)O2
InChIInChI=1S/C20H26O7S/c1-14(28(22,23)15-7-5-4-6-8-15)19-10-9-16(27-19)18(2,17(21)24-3)20(13-19)25-11-12-26-20/h4-8,14,16H,9-13H2,1-3H3/t14?,16-,18-,19+/m1/s1
InChIKeyZGSCKCRHWLJZJX-DCBIUVGBSA-N
MW410.49 g/mol
LogP2.09
Rot. Bonds4

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

methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate (PubChem CID 10787712) has the molecular formula C20H26O7S and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
PubChem CID10787712
Molecular FormulaC20H26O7S
Molecular Weight410.49 g/mol
Exact Mass410.14
IUPAC Namemethyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H]2CC[C@@](C(C)S(=O)(=O)c3ccccc3)(CC13OCCO3)O2
InChIInChI=1S/C20H26O7S/c1-14(28(22,23)15-7-5-4-6-8-15)19-10-9-16(27-19)18(2,17(21)24-3)20(13-19)25-11-12-26-20/h4-8,14,16H,9-13H2,1-3H3/t14?,16-,18-,19+/m1/s1
InChIKeyZGSCKCRHWLJZJX-DCBIUVGBSA-N
XLogP2.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-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'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
The IUPAC name of methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate (CID 10787712) is methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-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'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
The canonical SMILES for methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-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@@](C(C)S(=O)(=O)c3ccccc3)(CC13OCCO3)O2.
What is the InChIKey of methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
The InChIKey is ZGSCKCRHWLJZJX-DCBIUVGBSA-N. The full InChI is InChI=1S/C20H26O7S/c1-14(28(22,23)15-7-5-4-6-8-15)19-10-9-16(27-19)18(2,17(21)24-3)20(13-19)25-11-12-26-20/h4-8,14,16H,9-13H2,1-3H3/t14?,16-,18-,19+/m1/s1.
What are the key properties of methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate?
methyl (1'R,2'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 2.09, 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'S,5'S)-5'-[1-(benzenesulfonyl)ethyl]-2'-methylspiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate is sourced from PubChem (CID 10787712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).