[(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate

C20H30N2O7S — CID 51895319

IUPAC[(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCCCN3CCOCC3)[C@@H]2O)cc1
InChIInChI=1S/C20H30N2O7S/c1-14-3-5-15(6-4-14)30(24,25)29-19-18(23)17(16-13-27-20(19)28-16)21-7-2-8-22-9-11-26-12-10-22/h3-6,16-21,23H,2,7-13H2,1H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyKIPZUOHRYRCMSU-OUUBHVDSSA-N
MW442.53 g/mol
LogP-0.13
Rot. Bonds8

About [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate

[(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 51895319) has the molecular formula C20H30N2O7S and a molecular weight of 442.53 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
PubChem CID51895319
Molecular FormulaC20H30N2O7S
Molecular Weight442.53 g/mol
Exact Mass442.18
IUPAC Name[(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCCCN3CCOCC3)[C@@H]2O)cc1
InChIInChI=1S/C20H30N2O7S/c1-14-3-5-15(6-4-14)30(24,25)29-19-18(23)17(16-13-27-20(19)28-16)21-7-2-8-22-9-11-26-12-10-22/h3-6,16-21,23H,2,7-13H2,1H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyKIPZUOHRYRCMSU-OUUBHVDSSA-N
XLogP-0.13
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 19181334
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
[(1S,2S,3S,4R,5R)-3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 22216552
[3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 583557
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(1S,2S,3R,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-propan-2-ylazanium
CID 18390588
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
S-[2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropyl] 3-morpholin-4-ylpropanethioate
CID 89394461
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (CID 51895319) is [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCCCN3CCOCC3)[C@@H]2O)cc1.
What is the InChIKey of [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is KIPZUOHRYRCMSU-OUUBHVDSSA-N. The full InChI is InChI=1S/C20H30N2O7S/c1-14-3-5-15(6-4-14)30(24,25)29-19-18(23)17(16-13-27-20(19)28-16)21-7-2-8-22-9-11-26-12-10-22/h3-6,16-21,23H,2,7-13H2,1H3/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
[(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 442.53 g/mol, XLogP of -0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 51895319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).