[(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate

C27H33NO7 — CID 71507087

IUPAC[(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate
SMILESCOc1ccc(COCCCO[C@]23CCC(=O)N2CC[C@H]3COC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H33NO7/c1-31-23-10-9-20(17-24(23)32-2)18-33-15-6-16-35-27-13-11-25(29)28(27)14-12-22(27)19-34-26(30)21-7-4-3-5-8-21/h3-5,7-10,17,22H,6,11-16,18-19H2,1-2H3/t22-,27-/m0/s1
InChIKeyCQOCIZAEENYHKS-CUNXSJBXSA-N
MW483.56 g/mol
LogP3.82
Rot. Bonds12

About [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate

[(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate (PubChem CID 71507087) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate
PubChem CID71507087
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name[(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate
SMILESCOc1ccc(COCCCO[C@]23CCC(=O)N2CC[C@H]3COC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H33NO7/c1-31-23-10-9-20(17-24(23)32-2)18-33-15-6-16-35-27-13-11-25(29)28(27)14-12-22(27)19-34-26(30)21-7-4-3-5-8-21/h3-5,7-10,17,22H,6,11-16,18-19H2,1-2H3/t22-,27-/m0/s1
InChIKeyCQOCIZAEENYHKS-CUNXSJBXSA-N
XLogP3.82
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate?
The IUPAC name of [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate (CID 71507087) is [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate?
The canonical SMILES for [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate is COc1ccc(COCCCO[C@]23CCC(=O)N2CC[C@H]3COC(=O)c2ccccc2)cc1OC.
What is the InChIKey of [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate?
The InChIKey is CQOCIZAEENYHKS-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H33NO7/c1-31-23-10-9-20(17-24(23)32-2)18-33-15-6-16-35-27-13-11-25(29)28(27)14-12-22(27)19-34-26(30)21-7-4-3-5-8-21/h3-5,7-10,17,22H,6,11-16,18-19H2,1-2H3/t22-,27-/m0/s1.
What are the key properties of [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate?
[(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate has a molecular weight of 483.56 g/mol, XLogP of 3.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8S)-8-[3-[(3,4-dimethoxyphenyl)methoxy]propoxy]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl]methyl benzoate is sourced from PubChem (CID 71507087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).