[1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C32H43NO7 — CID 122635046

IUPAC[1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC1=C2C(CC1)C1(C)OC(C(C)C)(CC1OC(=O)C(C)NC(=O)OC(C)(C)C)C2OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C32H43NO7/c1-19(2)32-18-24(37-28(35)21(4)33-29(36)39-30(5,6)7)31(8,40-32)23-16-14-20(3)26(23)27(32)38-25(34)17-15-22-12-10-9-11-13-22/h9-13,15,17,19,21,23-24,27H,14,16,18H2,1-8H3,(H,33,36)/b17-15+
InChIKeyITBXIHVVYTZHPO-BMRADRMJSA-N
MW553.70 g/mol
LogP5.75
Rot. Bonds7

About [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 122635046) has the molecular formula C32H43NO7 and a molecular weight of 553.70 g/mol. Its IUPAC name is [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID122635046
Molecular FormulaC32H43NO7
Molecular Weight553.70 g/mol
Exact Mass553.30
IUPAC Name[1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC1=C2C(CC1)C1(C)OC(C(C)C)(CC1OC(=O)C(C)NC(=O)OC(C)(C)C)C2OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C32H43NO7/c1-19(2)32-18-24(37-28(35)21(4)33-29(36)39-30(5,6)7)31(8,40-32)23-16-14-20(3)26(23)27(32)38-25(34)17-15-22-12-10-9-11-13-22/h9-13,15,17,19,21,23-24,27H,14,16,18H2,1-8H3,(H,33,36)/b17-15+
InChIKeyITBXIHVVYTZHPO-BMRADRMJSA-N
XLogP5.75
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-(3-phenylprop-2-enoyloxy)-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140868870
[(1S,2R,7S,8R,10R)-10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate
CID 122635058
[(1S,2R,7S,8R,10R)-10-acetyloxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate;[(1S,2R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] (2R)-2-hydroxypropanoate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] 2-phenylcyclopropane-1-carboxylate;[(1S,2R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate
CID 158061763
[(1S,2R,5S,6S,7R,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
CID 162865883
[(1S,2R,5R,6R,7S,8R,10R)-1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-10-yl] (2R)-oxirane-2-carboxylate
CID 155815100
[10-[2-[bromo(methyl)amino]acetyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-phenylprop-2-enoate
CID 123175221
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate
CID 11587986
[(1S,2R,5R,6R,7S,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 123808620
(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate
CID 163019994
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044

Frequently Asked Questions

What is the IUPAC name of [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 122635046) is [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC1=C2C(CC1)C1(C)OC(C(C)C)(CC1OC(=O)C(C)NC(=O)OC(C)(C)C)C2OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ITBXIHVVYTZHPO-BMRADRMJSA-N. The full InChI is InChI=1S/C32H43NO7/c1-19(2)32-18-24(37-28(35)21(4)33-29(36)39-30(5,6)7)31(8,40-32)23-16-14-20(3)26(23)27(32)38-25(34)17-15-22-12-10-9-11-13-22/h9-13,15,17,19,21,23-24,27H,14,16,18H2,1-8H3,(H,33,36)/b17-15+.
What are the key properties of [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 553.70 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,5-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-10-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 122635046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).