[(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate

C17H30NO5+ — CID 124915807

IUPAC[(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)C(C)C
InChIInChI=1S/C17H30NO5/c1-11(2)17(21,12(3)22-5)16(20)23-10-13-6-8-18(4)9-7-14(19)15(13)18/h6,11-12,14-15,19,21H,7-10H2,1-5H3/q+1/t12-,14+,15+,17+,18-/m1/s1
InChIKeyATTSKHOTAFAWSP-FHFUIKRASA-N
MW328.43 g/mol
LogP0.47
Rot. Bonds6

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

[(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate (PubChem CID 124915807) has the molecular formula C17H30NO5+ and a molecular weight of 328.43 g/mol. Its IUPAC name is [(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
PubChem CID124915807
Molecular FormulaC17H30NO5+
Molecular Weight328.43 g/mol
Exact Mass328.21
IUPAC Name[(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)C(C)C
InChIInChI=1S/C17H30NO5/c1-11(2)17(21,12(3)22-5)16(20)23-10-13-6-8-18(4)9-7-14(19)15(13)18/h6,11-12,14-15,19,21H,7-10H2,1-5H3/q+1/t12-,14+,15+,17+,18-/m1/s1
InChIKeyATTSKHOTAFAWSP-FHFUIKRASA-N
XLogP0.47
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
The IUPAC name of [(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate (CID 124915807) is [(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate.
What is the SMILES notation for [(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
The canonical SMILES for [(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate is CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)C(C)C.
What is the InChIKey of [(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
The InChIKey is ATTSKHOTAFAWSP-FHFUIKRASA-N. The full InChI is InChI=1S/C17H30NO5/c1-11(2)17(21,12(3)22-5)16(20)23-10-13-6-8-18(4)9-7-14(19)15(13)18/h6,11-12,14-15,19,21H,7-10H2,1-5H3/q+1/t12-,14+,15+,17+,18-/m1/s1.
What are the key properties of [(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
[(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate has a molecular weight of 328.43 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate is sourced from PubChem (CID 124915807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).