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

C15H17N3O3S2 — CID 10247392

IUPAC[(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1C[C@@H](O)CC2(SCCS2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C15H17N3O3S2/c16-18-17-12-8-11(19)9-15(22-6-7-23-15)13(12)21-14(20)10-4-2-1-3-5-10/h1-5,11-13,19H,6-9H2/t11-,12-,13+/m1/s1
InChIKeyNLROKIMPQVETSA-UPJWGTAASA-N
MW351.45 g/mol
LogP3.22
Rot. Bonds3

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

[(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate (PubChem CID 10247392) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate.

Molecular Properties

Compound Name[(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate
PubChem CID10247392
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name[(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1C[C@@H](O)CC2(SCCS2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C15H17N3O3S2/c16-18-17-12-8-11(19)9-15(22-6-7-23-15)13(12)21-14(20)10-4-2-1-3-5-10/h1-5,11-13,19H,6-9H2/t11-,12-,13+/m1/s1
InChIKeyNLROKIMPQVETSA-UPJWGTAASA-N
XLogP3.22
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate?
The IUPAC name of [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate (CID 10247392) is [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate.
What is the SMILES notation for [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate?
The canonical SMILES for [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate is [N-]=[N+]=N[C@@H]1C[C@@H](O)CC2(SCCS2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate?
The InChIKey is NLROKIMPQVETSA-UPJWGTAASA-N. The full InChI is InChI=1S/C15H17N3O3S2/c16-18-17-12-8-11(19)9-15(22-6-7-23-15)13(12)21-14(20)10-4-2-1-3-5-10/h1-5,11-13,19H,6-9H2/t11-,12-,13+/m1/s1.
What are the key properties of [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate?
[(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate has a molecular weight of 351.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,9R)-7-azido-9-hydroxy-1,4-dithiaspiro[4.5]decan-6-yl] benzoate is sourced from PubChem (CID 10247392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).