[(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate

C25H27NO7 — CID 11662445

IUPAC[(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(=O)N2C[C@@H]1OC(C)=O
InChIInChI=1S/C25H27NO7/c1-16(27)32-20-13-26-21(22(20)33-17(2)28)23(30-14-18-9-5-3-6-10-18)24(25(26)29)31-15-19-11-7-4-8-12-19/h3-12,20-24H,13-15H2,1-2H3/t20-,21-,22-,23-,24+/m0/s1
InChIKeyPAGVWWSQLMQJLT-QCCYXRBGSA-N
MW453.49 g/mol
LogP2.24
Rot. Bonds8

About [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate

[(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate (PubChem CID 11662445) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate
PubChem CID11662445
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name[(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(=O)N2C[C@@H]1OC(C)=O
InChIInChI=1S/C25H27NO7/c1-16(27)32-20-13-26-21(22(20)33-17(2)28)23(30-14-18-9-5-3-6-10-18)24(25(26)29)31-15-19-11-7-4-8-12-19/h3-12,20-24H,13-15H2,1-2H3/t20-,21-,22-,23-,24+/m0/s1
InChIKeyPAGVWWSQLMQJLT-QCCYXRBGSA-N
XLogP2.24
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate?
The IUPAC name of [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate (CID 11662445) is [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate.
What is the SMILES notation for [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate?
The canonical SMILES for [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate is CC(=O)O[C@@H]1[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(=O)N2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate?
The InChIKey is PAGVWWSQLMQJLT-QCCYXRBGSA-N. The full InChI is InChI=1S/C25H27NO7/c1-16(27)32-20-13-26-21(22(20)33-17(2)28)23(30-14-18-9-5-3-6-10-18)24(25(26)29)31-15-19-11-7-4-8-12-19/h3-12,20-24H,13-15H2,1-2H3/t20-,21-,22-,23-,24+/m0/s1.
What are the key properties of [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate?
[(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate has a molecular weight of 453.49 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,7S,8R)-1-acetyloxy-5-oxo-6,7-bis(phenylmethoxy)-1,2,3,6,7,8-hexahydropyrrolizin-2-yl] acetate is sourced from PubChem (CID 11662445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).