ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate

C33H36O6 — CID 101166628

IUPACethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
SMILESCCOC(=O)/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](/C=C/C(C)=O)OCc1ccccc1
InChIInChI=1S/C33H36O6/c1-3-36-32(35)22-21-31(38-24-28-15-9-5-10-16-28)33(39-25-29-17-11-6-12-18-29)30(20-19-26(2)34)37-23-27-13-7-4-8-14-27/h4-22,30-31,33H,3,23-25H2,1-2H3/b20-19+,22-21+/t30-,31+,33+/m0/s1
InChIKeyQSDIAUJVUZSZPU-UNEGZHTCSA-N
MW528.65 g/mol
LogP6.01
Rot. Bonds16

About ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate

ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate (PubChem CID 101166628) has the molecular formula C33H36O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
PubChem CID101166628
Molecular FormulaC33H36O6
Molecular Weight528.65 g/mol
Exact Mass528.25
IUPAC Nameethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
SMILESCCOC(=O)/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](/C=C/C(C)=O)OCc1ccccc1
InChIInChI=1S/C33H36O6/c1-3-36-32(35)22-21-31(38-24-28-15-9-5-10-16-28)33(39-25-29-17-11-6-12-18-29)30(20-19-26(2)34)37-23-27-13-7-4-8-14-27/h4-22,30-31,33H,3,23-25H2,1-2H3/b20-19+,22-21+/t30-,31+,33+/m0/s1
InChIKeyQSDIAUJVUZSZPU-UNEGZHTCSA-N
XLogP6.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate with MolForge

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Related Compounds

ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
CID 11478530
methyl (Z,4S,5S,6R)-4,5,6-tris(phenylmethoxy)-7,7-bis(propylsulfanyl)hept-2-enoate
CID 101131344
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate
CID 102178394
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate
CID 102450906
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (2S,3R,4S,5S)-2-ethenyl-3-hydroxy-4,5-bis(phenylmethoxy)hept-6-enoate
CID 11560592

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate?
The IUPAC name of ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate (CID 101166628) is ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate.
What is the SMILES notation for ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate?
The canonical SMILES for ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate is CCOC(=O)/C=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](/C=C/C(C)=O)OCc1ccccc1.
What is the InChIKey of ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate?
The InChIKey is QSDIAUJVUZSZPU-UNEGZHTCSA-N. The full InChI is InChI=1S/C33H36O6/c1-3-36-32(35)22-21-31(38-24-28-15-9-5-10-16-28)33(39-25-29-17-11-6-12-18-29)30(20-19-26(2)34)37-23-27-13-7-4-8-14-27/h4-22,30-31,33H,3,23-25H2,1-2H3/b20-19+,22-21+/t30-,31+,33+/m0/s1.
What are the key properties of ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate?
ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate has a molecular weight of 528.65 g/mol, XLogP of 6.01, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate is sourced from PubChem (CID 101166628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).