[(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate

C30H29NO9S — CID 98048220

IUPAC[(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
SMILESCS(=O)(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)CCN2CC(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H29NO9S/c1-41(35,36)40-27-25-23(37-28(32)20-11-5-2-6-12-20)17-18-31(25)19-24(38-29(33)21-13-7-3-8-14-21)26(27)39-30(34)22-15-9-4-10-16-22/h2-16,23-27H,17-19H2,1H3/t23-,24?,25+,26+,27+/m0/s1
InChIKeyUTNWDWBEMQWFMW-WWIUPSBPSA-N
MW579.63 g/mol
LogP3.10
Rot. Bonds8

About [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate

[(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate (PubChem CID 98048220) has the molecular formula C30H29NO9S and a molecular weight of 579.63 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
PubChem CID98048220
Molecular FormulaC30H29NO9S
Molecular Weight579.63 g/mol
Exact Mass579.16
IUPAC Name[(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
SMILESCS(=O)(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)CCN2CC(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H29NO9S/c1-41(35,36)40-27-25-23(37-28(32)20-11-5-2-6-12-20)17-18-31(25)19-24(38-29(33)21-13-7-3-8-14-21)26(27)39-30(34)22-15-9-4-10-16-22/h2-16,23-27H,17-19H2,1H3/t23-,24?,25+,26+,27+/m0/s1
InChIKeyUTNWDWBEMQWFMW-WWIUPSBPSA-N
XLogP3.10
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate (CID 98048220) is [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate is CS(=O)(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)CCN2CC(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The InChIKey is UTNWDWBEMQWFMW-WWIUPSBPSA-N. The full InChI is InChI=1S/C30H29NO9S/c1-41(35,36)40-27-25-23(37-28(32)20-11-5-2-6-12-20)17-18-31(25)19-24(38-29(33)21-13-7-3-8-14-21)26(27)39-30(34)22-15-9-4-10-16-22/h2-16,23-27H,17-19H2,1H3/t23-,24?,25+,26+,27+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
[(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate has a molecular weight of 579.63 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,8aR)-6,7-dibenzoyloxy-8-methylsulfonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate is sourced from PubChem (CID 98048220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).