[(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C28H33NO8 — CID 11038529

IUPAC[(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)Cc4cccc(O)c4)C[C@H]2N3C)cc(OC)c1OC
InChIInChI=1S/C28H33NO8/c1-29-19-14-21(36-27(32)13-17-6-5-7-20(30)10-17)16-22(29)23(15-19)37-26(31)9-8-18-11-24(33-2)28(35-4)25(12-18)34-3/h5-12,19,21-23,30H,13-16H2,1-4H3/b9-8+/t19-,21-,22+,23-/m0/s1
InChIKeyIYHVGWKIDIDOTL-JRSUCAPHSA-N
MW511.57 g/mol
LogP3.36
Rot. Bonds9

About [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 11038529) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID11038529
Molecular FormulaC28H33NO8
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Name[(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)Cc4cccc(O)c4)C[C@H]2N3C)cc(OC)c1OC
InChIInChI=1S/C28H33NO8/c1-29-19-14-21(36-27(32)13-17-6-5-7-20(30)10-17)16-22(29)23(15-19)37-26(31)9-8-18-11-24(33-2)28(35-4)25(12-18)34-3/h5-12,19,21-23,30H,13-16H2,1-4H3/b9-8+/t19-,21-,22+,23-/m0/s1
InChIKeyIYHVGWKIDIDOTL-JRSUCAPHSA-N
XLogP3.36
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 11038529) is [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)Cc4cccc(O)c4)C[C@H]2N3C)cc(OC)c1OC.
What is the InChIKey of [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is IYHVGWKIDIDOTL-JRSUCAPHSA-N. The full InChI is InChI=1S/C28H33NO8/c1-29-19-14-21(36-27(32)13-17-6-5-7-20(30)10-17)16-22(29)23(15-19)37-26(31)9-8-18-11-24(33-2)28(35-4)25(12-18)34-3/h5-12,19,21-23,30H,13-16H2,1-4H3/b9-8+/t19-,21-,22+,23-/m0/s1.
What are the key properties of [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 511.57 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 11038529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).