[(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate

C29H30O4 — CID 52912811

IUPAC[(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate
SMILESC=CC[C@@H](OC(=O)/C=C/c1ccccc1)[C@H](OCc1ccccc1)[C@H](OC)c1ccccc1
InChIInChI=1S/C29H30O4/c1-3-13-26(33-27(30)21-20-23-14-7-4-8-15-23)29(32-22-24-16-9-5-10-17-24)28(31-2)25-18-11-6-12-19-25/h3-12,14-21,26,28-29H,1,13,22H2,2H3/b21-20+/t26-,28-,29+/m1/s1
InChIKeyYAANAKKOURWYQX-KMSLVHBZSA-N
MW442.56 g/mol
LogP6.16
Rot. Bonds12

About [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate

[(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 52912811) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID52912811
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name[(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate
SMILESC=CC[C@@H](OC(=O)/C=C/c1ccccc1)[C@H](OCc1ccccc1)[C@H](OC)c1ccccc1
InChIInChI=1S/C29H30O4/c1-3-13-26(33-27(30)21-20-23-14-7-4-8-15-23)29(32-22-24-16-9-5-10-17-24)28(31-2)25-18-11-6-12-19-25/h3-12,14-21,26,28-29H,1,13,22H2,2H3/b21-20+/t26-,28-,29+/m1/s1
InChIKeyYAANAKKOURWYQX-KMSLVHBZSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate
CID 25058601
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
CID 69305030
[(1R,2R,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl] acetate
CID 134973540
(2R,3R)-3-methoxy-3-phenyl-2-phenylmethoxypropanal
CID 52912809
[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene
CID 166897060
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
4-O-tert-butyl 1-O-[(2S,3R)-3-phenylmethoxyhex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 157380903
[(4R,6R)-6-phenylmethoxydec-1-en-4-yl] prop-2-enoate
CID 25105662
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate (CID 52912811) is [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate is C=CC[C@@H](OC(=O)/C=C/c1ccccc1)[C@H](OCc1ccccc1)[C@H](OC)c1ccccc1.
What is the InChIKey of [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is YAANAKKOURWYQX-KMSLVHBZSA-N. The full InChI is InChI=1S/C29H30O4/c1-3-13-26(33-27(30)21-20-23-14-7-4-8-15-23)29(32-22-24-16-9-5-10-17-24)28(31-2)25-18-11-6-12-19-25/h3-12,14-21,26,28-29H,1,13,22H2,2H3/b21-20+/t26-,28-,29+/m1/s1.
What are the key properties of [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate?
[(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 442.56 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-1-methoxy-1-phenyl-2-phenylmethoxyhex-5-en-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 52912811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).