4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine

C24H35NO7S — CID 102178788

IUPAC4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine
SMILESCO[C@H]1O[C@H]([C@H]2COC3(CCCCC3)O2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1N1CCOCC1
InChIInChI=1S/C24H35NO7S/c1-17-6-8-18(9-7-17)33(26,27)22-20(25-12-14-29-15-13-25)23(28-2)31-21(22)19-16-30-24(32-19)10-4-3-5-11-24/h6-9,19-23H,3-5,10-16H2,1-2H3/t19-,20+,21-,22+,23+/m1/s1
InChIKeyROUFHFAADKDKPZ-LILXYRQWSA-N
MW481.61 g/mol
LogP2.29
Rot. Bonds5

About 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine

4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine (PubChem CID 102178788) has the molecular formula C24H35NO7S and a molecular weight of 481.61 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine.

Molecular Properties

Compound Name4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine
PubChem CID102178788
Molecular FormulaC24H35NO7S
Molecular Weight481.61 g/mol
Exact Mass481.21
IUPAC Name4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine
SMILESCO[C@H]1O[C@H]([C@H]2COC3(CCCCC3)O2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1N1CCOCC1
InChIInChI=1S/C24H35NO7S/c1-17-6-8-18(9-7-17)33(26,27)22-20(25-12-14-29-15-13-25)23(28-2)31-21(22)19-16-30-24(32-19)10-4-3-5-11-24/h6-9,19-23H,3-5,10-16H2,1-2H3/t19-,20+,21-,22+,23+/m1/s1
InChIKeyROUFHFAADKDKPZ-LILXYRQWSA-N
XLogP2.29
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine with MolForge

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Related Compounds

1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 101772519
(1R,2S,6S,7R,10R)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane
CID 135027959
(1R,2S,6S,7R,10S)-10-(benzenesulfonyl)-11-benzyl-4,4-dimethyl-3,5,8-trioxa-11-azatricyclo[5.3.1.02,6]undecane
CID 135027960
1-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 139089506
2-O-Tosyl-4-thiomorpholino-1,6-anhydro-4-deoxy-beta-D-glucopyranoside
CID 608259
1-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10647607
1-[(2R,4aR,6S,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10718754
1-[(2R,4aR,6S,7R,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]pyrrolidine
CID 10742591
1-[1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 11526401
1-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 11540850
N-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propan-2-amine
CID 11582370
1-[(1S)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]piperidine
CID 11590266

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine?
The IUPAC name of 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine (CID 102178788) is 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine.
What is the SMILES notation for 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine?
The canonical SMILES for 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine is CO[C@H]1O[C@H]([C@H]2COC3(CCCCC3)O2)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1N1CCOCC1.
What is the InChIKey of 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine?
The InChIKey is ROUFHFAADKDKPZ-LILXYRQWSA-N. The full InChI is InChI=1S/C24H35NO7S/c1-17-6-8-18(9-7-17)33(26,27)22-20(25-12-14-29-15-13-25)23(28-2)31-21(22)19-16-30-24(32-19)10-4-3-5-11-24/h6-9,19-23H,3-5,10-16H2,1-2H3/t19-,20+,21-,22+,23+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine?
4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine has a molecular weight of 481.61 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5R)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methoxy-4-(4-methylphenyl)sulfonyloxolan-3-yl]morpholine is sourced from PubChem (CID 102178788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).