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

C21H25NO6S — CID 51971074

IUPAC[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-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](N[C@@H](C)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C21H25NO6S/c1-13-8-10-16(11-9-13)29(24,25)28-20-19(23)18(17-12-26-21(20)27-17)22-14(2)15-6-4-3-5-7-15/h3-11,14,17-23H,12H2,1-2H3/t14-,17+,18+,19-,20+,21+/m0/s1
InChIKeyDXIMAQSOGTXDBC-OYQCXUJZSA-N
MW419.50 g/mol
LogP1.90
Rot. Bonds6

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

[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 51971074) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
PubChem CID51971074
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-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](N[C@@H](C)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C21H25NO6S/c1-13-8-10-16(11-9-13)29(24,25)28-20-19(23)18(17-12-26-21(20)27-17)22-14(2)15-6-4-3-5-7-15/h3-11,14,17-23H,12H2,1-2H3/t14-,17+,18+,19-,20+,21+/m0/s1
InChIKeyDXIMAQSOGTXDBC-OYQCXUJZSA-N
XLogP1.90
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (CID 51971074) is [(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-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-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-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](N[C@@H](C)c3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of [(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is DXIMAQSOGTXDBC-OYQCXUJZSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-13-8-10-16(11-9-13)29(24,25)28-20-19(23)18(17-12-26-21(20)27-17)22-14(2)15-6-4-3-5-7-15/h3-11,14,17-23H,12H2,1-2H3/t14-,17+,18+,19-,20+,21+/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 419.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R)-3-hydroxy-2-[[(1S)-1-phenylethyl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 51971074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).