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

C22H27NO9 — CID 10895628

IUPAC[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)CCN2CC(OC(=O)OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C22H27NO9/c1-13(24)29-17-9-10-23-11-18(32-22(27)28-12-16-7-5-4-6-8-16)20(30-14(2)25)21(19(17)23)31-15(3)26/h4-8,17-21H,9-12H2,1-3H3/t17-,18?,19+,20+,21+/m0/s1
InChIKeyKTKNLVFZLSJAAZ-NIANRLNYSA-N
MW449.46 g/mol
LogP1.59
Rot. Bonds6

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

[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (PubChem CID 10895628) has the molecular formula C22H27NO9 and a molecular weight of 449.46 g/mol. Its IUPAC name is [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxycarbonyloxy-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-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
PubChem CID10895628
Molecular FormulaC22H27NO9
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)CCN2CC(OC(=O)OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C22H27NO9/c1-13(24)29-17-9-10-23-11-18(32-22(27)28-12-16-7-5-4-6-8-16)20(30-14(2)25)21(19(17)23)31-15(3)26/h4-8,17-21H,9-12H2,1-3H3/t17-,18?,19+,20+,21+/m0/s1
InChIKeyKTKNLVFZLSJAAZ-NIANRLNYSA-N
XLogP1.59
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxycarbonyloxy-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-phenylmethoxycarbonyloxy-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-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (CID 10895628) is [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxycarbonyloxy-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-phenylmethoxycarbonyloxy-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-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is CC(=O)O[C@@H]1[C@H]2[C@@H](OC(C)=O)CCN2CC(OC(=O)OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The InChIKey is KTKNLVFZLSJAAZ-NIANRLNYSA-N. The full InChI is InChI=1S/C22H27NO9/c1-13(24)29-17-9-10-23-11-18(32-22(27)28-12-16-7-5-4-6-8-16)20(30-14(2)25)21(19(17)23)31-15(3)26/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-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
[(1S,6S,7R,8R,8aR)-7,8-diacetyloxy-6-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate has a molecular weight of 449.46 g/mol, XLogP of 1.59, 6 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)-7,8-diacetyloxy-6-phenylmethoxycarbonyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is sourced from PubChem (CID 10895628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).