[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate

C18H25NO7S — CID 87402280

IUPAC[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC[C@@H]3O[C@H]23)cc1
InChIInChI=1S/C18H25NO7S/c1-11-5-7-12(8-6-11)27(21,22)26-13(15-16-14(24-16)10-23-15)9-19-17(20)25-18(2,3)4/h5-8,13-16H,9-10H2,1-4H3,(H,19,20)/t13-,14+,15-,16+/m1/s1
InChIKeyOSIDJHFNFAQZCD-QXSJWSMHSA-N
MW399.47 g/mol
LogP1.76
Rot. Bonds6

About [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate

[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate (PubChem CID 87402280) has the molecular formula C18H25NO7S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
PubChem CID87402280
Molecular FormulaC18H25NO7S
Molecular Weight399.47 g/mol
Exact Mass399.14
IUPAC Name[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC[C@@H]3O[C@H]23)cc1
InChIInChI=1S/C18H25NO7S/c1-11-5-7-12(8-6-11)27(21,22)26-13(15-16-14(24-16)10-23-15)9-19-17(20)25-18(2,3)4/h5-8,13-16H,9-10H2,1-4H3,(H,19,20)/t13-,14+,15-,16+/m1/s1
InChIKeyOSIDJHFNFAQZCD-QXSJWSMHSA-N
XLogP1.76
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate (CID 87402280) is [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC[C@@H]3O[C@H]23)cc1.
What is the InChIKey of [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
The InChIKey is OSIDJHFNFAQZCD-QXSJWSMHSA-N. The full InChI is InChI=1S/C18H25NO7S/c1-11-5-7-12(8-6-11)27(21,22)26-13(15-16-14(24-16)10-23-15)9-19-17(20)25-18(2,3)4/h5-8,13-16H,9-10H2,1-4H3,(H,19,20)/t13-,14+,15-,16+/m1/s1.
What are the key properties of [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate?
[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate has a molecular weight of 399.47 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87402280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).