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

C20H23NO6S — CID 23233071

IUPAC[(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-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](NCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C20H23NO6S/c1-13-7-9-15(10-8-13)28(23,24)27-19-18(22)17(16-12-25-20(19)26-16)21-11-14-5-3-2-4-6-14/h2-10,16-22H,11-12H2,1H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyISOWYHFJOWRFEB-YHDCXSKOSA-N
MW405.47 g/mol
LogP1.34
Rot. Bonds6

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

[(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 23233071) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
PubChem CID23233071
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-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](NCc3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C20H23NO6S/c1-13-7-9-15(10-8-13)28(23,24)27-19-18(22)17(16-12-25-20(19)26-16)21-11-14-5-3-2-4-6-14/h2-10,16-22H,11-12H2,1H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyISOWYHFJOWRFEB-YHDCXSKOSA-N
XLogP1.34
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (CID 23233071) is [(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-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](NCc3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of [(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is ISOWYHFJOWRFEB-YHDCXSKOSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-13-7-9-15(10-8-13)28(23,24)27-19-18(22)17(16-12-25-20(19)26-16)21-11-14-5-3-2-4-6-14/h2-10,16-22H,11-12H2,1H3/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of [(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
[(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 405.47 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,5S)-2-(benzylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23233071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).