(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine

C36H39NO4 — CID 11124483

IUPAC(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESc1ccc(COC2CN3CC[C@H](OCc4ccccc4)[C@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C36H39NO4/c1-5-13-28(14-6-1)24-38-32-21-22-37-23-33(39-25-29-15-7-2-8-16-29)35(40-26-30-17-9-3-10-18-30)36(34(32)37)41-27-31-19-11-4-12-20-31/h1-20,32-36H,21-27H2/t32-,33?,34-,35+,36+/m0/s1
InChIKeyZXGIIUOMSNJECL-IUEFOBSDSA-N
MW549.71 g/mol
LogP6.42
Rot. Bonds12

About (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine

(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 11124483) has the molecular formula C36H39NO4 and a molecular weight of 549.71 g/mol. Its IUPAC name is (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID11124483
Molecular FormulaC36H39NO4
Molecular Weight549.71 g/mol
Exact Mass549.29
IUPAC Name(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESc1ccc(COC2CN3CC[C@H](OCc4ccccc4)[C@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C36H39NO4/c1-5-13-28(14-6-1)24-38-32-21-22-37-23-33(39-25-29-15-7-2-8-16-29)35(40-26-30-17-9-3-10-18-30)36(34(32)37)41-27-31-19-11-4-12-20-31/h1-20,32-36H,21-27H2/t32-,33?,34-,35+,36+/m0/s1
InChIKeyZXGIIUOMSNJECL-IUEFOBSDSA-N
XLogP6.42
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 11124483) is (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine is c1ccc(COC2CN3CC[C@H](OCc4ccccc4)[C@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is ZXGIIUOMSNJECL-IUEFOBSDSA-N. The full InChI is InChI=1S/C36H39NO4/c1-5-13-28(14-6-1)24-38-32-21-22-37-23-33(39-25-29-15-7-2-8-16-29)35(40-26-30-17-9-3-10-18-30)36(34(32)37)41-27-31-19-11-4-12-20-31/h1-20,32-36H,21-27H2/t32-,33?,34-,35+,36+/m0/s1.
What are the key properties of (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine?
(1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 549.71 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,8R,8aS)-1,6,7,8-tetrakis(phenylmethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 11124483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).