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

C29H27NO7 — CID 18651969

IUPAC[(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O)[C@@H](OC(=O)c2ccccc2)CN2CC[C@H](OC(=O)c3ccccc3)[C@H]12)c1ccccc1
InChIInChI=1S/C29H27NO7/c31-25-23(36-28(33)20-12-6-2-7-13-20)18-30-17-16-22(35-27(32)19-10-4-1-5-11-19)24(30)26(25)37-29(34)21-14-8-3-9-15-21/h1-15,22-26,31H,16-18H2/t22-,23-,24+,25+,26+/m0/s1
InChIKeyPMBWSPVHGQBCGN-FZPKUJNRSA-N
MW501.54 g/mol
LogP3.11
Rot. Bonds6

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

[(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate (PubChem CID 18651969) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
PubChem CID18651969
Molecular FormulaC29H27NO7
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Name[(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
SMILESO=C(O[C@H]1[C@H](O)[C@@H](OC(=O)c2ccccc2)CN2CC[C@H](OC(=O)c3ccccc3)[C@H]12)c1ccccc1
InChIInChI=1S/C29H27NO7/c31-25-23(36-28(33)20-12-6-2-7-13-20)18-30-17-16-22(35-27(32)19-10-4-1-5-11-19)24(30)26(25)37-29(34)21-14-8-3-9-15-21/h1-15,22-26,31H,16-18H2/t22-,23-,24+,25+,26+/m0/s1
InChIKeyPMBWSPVHGQBCGN-FZPKUJNRSA-N
XLogP3.11
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate (CID 18651969) is [(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate is O=C(O[C@H]1[C@H](O)[C@@H](OC(=O)c2ccccc2)CN2CC[C@H](OC(=O)c3ccccc3)[C@H]12)c1ccccc1.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The InChIKey is PMBWSPVHGQBCGN-FZPKUJNRSA-N. The full InChI is InChI=1S/C29H27NO7/c31-25-23(36-28(33)20-12-6-2-7-13-20)18-30-17-16-22(35-27(32)19-10-4-1-5-11-19)24(30)26(25)37-29(34)21-14-8-3-9-15-21/h1-15,22-26,31H,16-18H2/t22-,23-,24+,25+,26+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
[(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate has a molecular weight of 501.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,8aR)-6,8-dibenzoyloxy-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate is sourced from PubChem (CID 18651969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).