[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate

C18H27NO5 — CID 162996037

IUPAC[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H](C1)N2C
InChIInChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13+,14-,15+,16+/m0/s1
InChIKeyFRQMNJFBOJQRAQ-AUBXHGJTSA-N
MW337.42 g/mol
LogP1.58
Rot. Bonds4

About [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate

[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 162996037) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
PubChem CID162996037
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H](C1)N2C
InChIInChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13+,14-,15+,16+/m0/s1
InChIKeyFRQMNJFBOJQRAQ-AUBXHGJTSA-N
XLogP1.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate (CID 162996037) is [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H](C1)N2C.
What is the InChIKey of [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is FRQMNJFBOJQRAQ-AUBXHGJTSA-N. The full InChI is InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13+,14-,15+,16+/m0/s1.
What are the key properties of [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate?
[(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6R,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162996037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).