[(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate

C17H19N3O4S2 — CID 10810584

IUPAC[(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate
SMILESCC(=O)O[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C2(C1)SCCS2
InChIInChI=1S/C17H19N3O4S2/c1-11(21)23-13-9-14(19-20-18)15(17(10-13)25-7-8-26-17)24-16(22)12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyWPDIOEVFXOIMCE-KFWWJZLASA-N
MW393.49 g/mol
LogP3.79
Rot. Bonds4

About [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate

[(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate (PubChem CID 10810584) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate.

Molecular Properties

Compound Name[(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate
PubChem CID10810584
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name[(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate
SMILESCC(=O)O[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C2(C1)SCCS2
InChIInChI=1S/C17H19N3O4S2/c1-11(21)23-13-9-14(19-20-18)15(17(10-13)25-7-8-26-17)24-16(22)12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyWPDIOEVFXOIMCE-KFWWJZLASA-N
XLogP3.79
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate?
The IUPAC name of [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate (CID 10810584) is [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate.
What is the SMILES notation for [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate?
The canonical SMILES for [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate is CC(=O)O[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C2(C1)SCCS2.
What is the InChIKey of [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate?
The InChIKey is WPDIOEVFXOIMCE-KFWWJZLASA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-11(21)23-13-9-14(19-20-18)15(17(10-13)25-7-8-26-17)24-16(22)12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate?
[(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate has a molecular weight of 393.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,9R)-9-acetyloxy-7-azido-1,4-dithiaspiro[4.5]decan-6-yl] benzoate is sourced from PubChem (CID 10810584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).