[(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate

C16H17NO7S2 — CID 101080752

IUPAC[(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@H](Sc3ccc([N+](=O)[O-])cc3)[C@H]1SC[C@H]2OC(C)=O
InChIInChI=1S/C16H17NO7S2/c1-8(18)22-12-7-25-15-14(23-9(2)19)13(12)24-16(15)26-11-5-3-10(4-6-11)17(20)21/h3-6,12-16H,7H2,1-2H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyGKQODIGGAZGZLN-SUJAAXHWSA-N
MW399.45 g/mol
LogP2.39
Rot. Bonds5

About [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate

[(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate (PubChem CID 101080752) has the molecular formula C16H17NO7S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate
PubChem CID101080752
Molecular FormulaC16H17NO7S2
Molecular Weight399.45 g/mol
Exact Mass399.04
IUPAC Name[(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2O[C@@H](Sc3ccc([N+](=O)[O-])cc3)[C@H]1SC[C@H]2OC(C)=O
InChIInChI=1S/C16H17NO7S2/c1-8(18)22-12-7-25-15-14(23-9(2)19)13(12)24-16(15)26-11-5-3-10(4-6-11)17(20)21/h3-6,12-16H,7H2,1-2H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyGKQODIGGAZGZLN-SUJAAXHWSA-N
XLogP2.39
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate?
The IUPAC name of [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate (CID 101080752) is [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate.
What is the SMILES notation for [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate?
The canonical SMILES for [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H]2O[C@@H](Sc3ccc([N+](=O)[O-])cc3)[C@H]1SC[C@H]2OC(C)=O.
What is the InChIKey of [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate?
The InChIKey is GKQODIGGAZGZLN-SUJAAXHWSA-N. The full InChI is InChI=1S/C16H17NO7S2/c1-8(18)22-12-7-25-15-14(23-9(2)19)13(12)24-16(15)26-11-5-3-10(4-6-11)17(20)21/h3-6,12-16H,7H2,1-2H3/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate?
[(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate has a molecular weight of 399.45 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,7S,8R)-8-acetyloxy-7-(4-nitrophenyl)sulfanyl-6-oxa-2-thiabicyclo[3.2.1]octan-4-yl] acetate is sourced from PubChem (CID 101080752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).