[(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate

C21H27NO7 — CID 11784484

IUPAC[(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COCc2ccccc2)N2CC[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C21H27NO7/c1-13(23)27-18-9-10-22-17(12-26-11-16-7-5-4-6-8-16)20(28-14(2)24)21(19(18)22)29-15(3)25/h4-8,17-21H,9-12H2,1-3H3/t17-,18-,19-,20-,21+/m1/s1
InChIKeyVWJDTESYZHPWAH-ONUIULTDSA-N
MW405.45 g/mol
LogP1.45
Rot. Bonds7

About [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate

[(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate (PubChem CID 11784484) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
PubChem CID11784484
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name[(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COCc2ccccc2)N2CC[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C21H27NO7/c1-13(23)27-18-9-10-22-17(12-26-11-16-7-5-4-6-8-16)20(28-14(2)24)21(19(18)22)29-15(3)25/h4-8,17-21H,9-12H2,1-3H3/t17-,18-,19-,20-,21+/m1/s1
InChIKeyVWJDTESYZHPWAH-ONUIULTDSA-N
XLogP1.45
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
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 [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The IUPAC name of [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate (CID 11784484) is [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The canonical SMILES for [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COCc2ccccc2)N2CC[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
The InChIKey is VWJDTESYZHPWAH-ONUIULTDSA-N. The full InChI is InChI=1S/C21H27NO7/c1-13(23)27-18-9-10-22-17(12-26-11-16-7-5-4-6-8-16)20(28-14(2)24)21(19(18)22)29-15(3)25/h4-8,17-21H,9-12H2,1-3H3/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate?
[(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate has a molecular weight of 405.45 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6R,7S,8R)-6,7-diacetyloxy-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate is sourced from PubChem (CID 11784484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).