[(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C32H39NO11 — CID 162959685

IUPAC[(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@H](O)[C@H](C2)N3C)cc(OC)c1OC
InChIInChI=1S/C32H39NO11/c1-33-21-16-20(43-27(34)10-8-18-12-23(37-2)31(41-6)24(13-18)38-3)17-22(33)30(29(21)36)44-28(35)11-9-19-14-25(39-4)32(42-7)26(15-19)40-5/h8-15,20-22,29-30,36H,16-17H2,1-7H3/b10-8+,11-9+/t20-,21-,22+,29+,30-/m0/s1
InChIKeyGYERRJFXENPCTB-FYESKOLASA-N
MW613.66 g/mol
LogP3.13
Rot. Bonds12

About [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 162959685) has the molecular formula C32H39NO11 and a molecular weight of 613.66 g/mol. Its IUPAC name is [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID162959685
Molecular FormulaC32H39NO11
Molecular Weight613.66 g/mol
Exact Mass613.25
IUPAC Name[(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@H](O)[C@H](C2)N3C)cc(OC)c1OC
InChIInChI=1S/C32H39NO11/c1-33-21-16-20(43-27(34)10-8-18-12-23(37-2)31(41-6)24(13-18)38-3)17-22(33)30(29(21)36)44-28(35)11-9-19-14-25(39-4)32(42-7)26(15-19)40-5/h8-15,20-22,29-30,36H,16-17H2,1-7H3/b10-8+,11-9+/t20-,21-,22+,29+,30-/m0/s1
InChIKeyGYERRJFXENPCTB-FYESKOLASA-N
XLogP3.13
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.66
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(6S,7R)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 58582889
[6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 22255697
[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162895756
[(3S,6R,7S)-7-hydroxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] 3,4,5-trimethoxybenzoate
CID 44566975
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
[(1S,3S,5R,6R,7S)-7-acetyloxy-8-methyl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 12047363
[(3S,6S)-8-methyl-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 91490352
[(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
(1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162979551
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 85366960
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163036892
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795100

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 162959685) is [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@H](OC(=O)/C=C/c4cc(OC)c(OC)c(OC)c4)[C@H](O)[C@H](C2)N3C)cc(OC)c1OC.
What is the InChIKey of [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is GYERRJFXENPCTB-FYESKOLASA-N. The full InChI is InChI=1S/C32H39NO11/c1-33-21-16-20(43-27(34)10-8-18-12-23(37-2)31(41-6)24(13-18)38-3)17-22(33)30(29(21)36)44-28(35)11-9-19-14-25(39-4)32(42-7)26(15-19)40-5/h8-15,20-22,29-30,36H,16-17H2,1-7H3/b10-8+,11-9+/t20-,21-,22+,29+,30-/m0/s1.
What are the key properties of [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 613.66 g/mol, XLogP of 3.13, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162959685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).