[(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

C20H27NO7 — CID 162895756

IUPAC[(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
SMILESCOc1cc(C=CC(=O)OC2C[C@@H]3[C@@H](O)[C@@H](O)[C@H](C2)N3C)cc(OC)c1OC
InChIInChI=1S/C20H27NO7/c1-21-13-9-12(10-14(21)19(24)18(13)23)28-17(22)6-5-11-7-15(25-2)20(27-4)16(8-11)26-3/h5-8,12-14,18-19,23-24H,9-10H2,1-4H3/t12?,13-,14+,18-,19+
InChIKeyQXVXOQRJFUTTHT-BHMQGZEDSA-N
MW393.44 g/mol
LogP0.84
Rot. Bonds6

About [(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

[(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 (PubChem CID 162895756) has the molecular formula C20H27NO7 and a molecular weight of 393.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162895756
Molecular FormulaC20H27NO7
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name[(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
SMILESCOc1cc(C=CC(=O)OC2C[C@@H]3[C@@H](O)[C@@H](O)[C@H](C2)N3C)cc(OC)c1OC
InChIInChI=1S/C20H27NO7/c1-21-13-9-12(10-14(21)19(24)18(13)23)28-17(22)6-5-11-7-15(25-2)20(27-4)16(8-11)26-3/h5-8,12-14,18-19,23-24H,9-10H2,1-4H3/t12?,13-,14+,18-,19+
InChIKeyQXVXOQRJFUTTHT-BHMQGZEDSA-N
XLogP0.84
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163036892
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 85366960
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795100
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C=CC(=O)OC2C[C@@H]3[C@@H](O)[C@@H](O)[C@H](C2)N3C)cc(OC)c1OC.
What is the InChIKey of [(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?
The InChIKey is QXVXOQRJFUTTHT-BHMQGZEDSA-N. The full InChI is InChI=1S/C20H27NO7/c1-21-13-9-12(10-14(21)19(24)18(13)23)28-17(22)6-5-11-7-15(25-2)20(27-4)16(8-11)26-3/h5-8,12-14,18-19,23-24H,9-10H2,1-4H3/t12?,13-,14+,18-,19+.
What are the key properties of [(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?
[(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 has a molecular weight of 393.44 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162895756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).