[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate

C21H27NO7 — CID 11101549

IUPAC[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OCc2ccccc2)CN2CC[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C21H27NO7/c1-13(23)27-17-9-10-22-11-18(26-12-16-7-5-4-6-8-16)20(28-14(2)24)21(19(17)22)29-15(3)25/h4-8,17-21H,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m0/s1
InChIKeyXRLCDWCCUKLSQJ-WRTQPQOASA-N
MW405.45 g/mol
LogP1.45
Rot. Bonds6

About [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate

[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (PubChem CID 11101549) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
PubChem CID11101549
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OCc2ccccc2)CN2CC[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C21H27NO7/c1-13(23)27-17-9-10-22-11-18(26-12-16-7-5-4-6-8-16)20(28-14(2)24)21(19(17)22)29-15(3)25/h4-8,17-21H,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m0/s1
InChIKeyXRLCDWCCUKLSQJ-WRTQPQOASA-N
XLogP1.45
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The IUPAC name of [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (CID 11101549) is [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.
What is the SMILES notation for [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The canonical SMILES for [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OCc2ccccc2)CN2CC[C@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The InChIKey is XRLCDWCCUKLSQJ-WRTQPQOASA-N. The full InChI is InChI=1S/C21H27NO7/c1-13(23)27-17-9-10-22-11-18(26-12-16-7-5-4-6-8-16)20(28-14(2)24)21(19(17)22)29-15(3)25/h4-8,17-21H,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m0/s1.
What are the key properties of [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate has a molecular weight of 405.45 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is sourced from PubChem (CID 11101549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).