(E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one

C30H29NO6 — CID 11409418

IUPAC(E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CO[C@@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C30H29NO6/c32-25(17-16-21-10-4-1-5-11-21)31-20-35-28-26(31)30(33-18-22-12-6-2-7-13-22)36-24-19-34-29(37-27(24)28)23-14-8-3-9-15-23/h1-17,24,26-30H,18-20H2/b17-16+/t24-,26-,27-,28+,29-,30-/m1/s1
InChIKeyZUHWRUQVLWKVHK-BSZSAJMCSA-N
MW499.56 g/mol
LogP4.31
Rot. Bonds6

About (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one

(E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one (PubChem CID 11409418) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one
PubChem CID11409418
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name(E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CO[C@@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C30H29NO6/c32-25(17-16-21-10-4-1-5-11-21)31-20-35-28-26(31)30(33-18-22-12-6-2-7-13-22)36-24-19-34-29(37-27(24)28)23-14-8-3-9-15-23/h1-17,24,26-30H,18-20H2/b17-16+/t24-,26-,27-,28+,29-,30-/m1/s1
InChIKeyZUHWRUQVLWKVHK-BSZSAJMCSA-N
XLogP4.31
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

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[(3aR,4S,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one (CID 11409418) is (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CO[C@@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@@H](OCc3ccccc3)[C@@H]21.
What is the InChIKey of (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one?
The InChIKey is ZUHWRUQVLWKVHK-BSZSAJMCSA-N. The full InChI is InChI=1S/C30H29NO6/c32-25(17-16-21-10-4-1-5-11-21)31-20-35-28-26(31)30(33-18-22-12-6-2-7-13-22)36-24-19-34-29(37-27(24)28)23-14-8-3-9-15-23/h1-17,24,26-30H,18-20H2/b17-16+/t24-,26-,27-,28+,29-,30-/m1/s1.
What are the key properties of (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one has a molecular weight of 499.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[(1S,2S,6R,7R,9R,12R)-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl]prop-2-en-1-one is sourced from PubChem (CID 11409418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).