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

C16H23NO6S — CID 19181334

IUPAC[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-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](NC(C)C)[C@H]2O)cc1
InChIInChI=1S/C16H23NO6S/c1-9(2)17-13-12-8-21-16(22-12)15(14(13)18)23-24(19,20)11-6-4-10(3)5-7-11/h4-7,9,12-18H,8H2,1-3H3/t12-,13+,14-,15+,16-/m1/s1
InChIKeyBMNIYWVPBNNPQM-DGADGQDISA-N
MW357.43 g/mol
LogP0.55
Rot. Bonds5

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

[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 19181334) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
PubChem CID19181334
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Name[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-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](NC(C)C)[C@H]2O)cc1
InChIInChI=1S/C16H23NO6S/c1-9(2)17-13-12-8-21-16(22-12)15(14(13)18)23-24(19,20)11-6-4-10(3)5-7-11/h4-7,9,12-18H,8H2,1-3H3/t12-,13+,14-,15+,16-/m1/s1
InChIKeyBMNIYWVPBNNPQM-DGADGQDISA-N
XLogP0.55
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(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,3R,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-propan-2-ylazanium
CID 18390588
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827
[(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
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(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,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(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
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744
N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
CID 10918684

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (CID 19181334) is [(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-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](NC(C)C)[C@H]2O)cc1.
What is the InChIKey of [(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is BMNIYWVPBNNPQM-DGADGQDISA-N. The full InChI is InChI=1S/C16H23NO6S/c1-9(2)17-13-12-8-21-16(22-12)15(14(13)18)23-24(19,20)11-6-4-10(3)5-7-11/h4-7,9,12-18H,8H2,1-3H3/t12-,13+,14-,15+,16-/m1/s1.
What are the key properties of [(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 357.43 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19181334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).