[(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate

C28H33NO7 — CID 71461698

IUPAC[(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate
SMILESCCC(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)[C@@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1
InChIInChI=1S/C28H33NO7/c1-3-27(32,21-11-7-5-8-12-21)25(30)35-19-20-15-17-29(34)18-16-23(24(20)29)36-26(31)28(33,4-2)22-13-9-6-10-14-22/h5-15,23-24,32-33H,3-4,16-19H2,1-2H3/t23-,24+,27?,28+,29?/m0/s1
InChIKeySPSDRMFMSHXJGD-VNWCXKPNSA-N
MW495.57 g/mol
LogP3.06
Rot. Bonds9

About [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate

[(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate (PubChem CID 71461698) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate.

Molecular Properties

Compound Name[(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate
PubChem CID71461698
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name[(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate
SMILESCCC(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)[C@@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1
InChIInChI=1S/C28H33NO7/c1-3-27(32,21-11-7-5-8-12-21)25(30)35-19-20-15-17-29(34)18-16-23(24(20)29)36-26(31)28(33,4-2)22-13-9-6-10-14-22/h5-15,23-24,32-33H,3-4,16-19H2,1-2H3/t23-,24+,27?,28+,29?/m0/s1
InChIKeySPSDRMFMSHXJGD-VNWCXKPNSA-N
XLogP3.06
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate?
The IUPAC name of [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate (CID 71461698) is [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate.
What is the SMILES notation for [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate?
The canonical SMILES for [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate is CCC(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)[C@@](O)(CC)c3ccccc3)[C@@H]12)c1ccccc1.
What is the InChIKey of [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate?
The InChIKey is SPSDRMFMSHXJGD-VNWCXKPNSA-N. The full InChI is InChI=1S/C28H33NO7/c1-3-27(32,21-11-7-5-8-12-21)25(30)35-19-20-15-17-29(34)18-16-23(24(20)29)36-26(31)28(33,4-2)22-13-9-6-10-14-22/h5-15,23-24,32-33H,3-4,16-19H2,1-2H3/t23-,24+,27?,28+,29?/m0/s1.
What are the key properties of [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate?
[(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate has a molecular weight of 495.57 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-7-[(2R)-2-hydroxy-2-phenylbutanoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-phenylbutanoate is sourced from PubChem (CID 71461698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).