ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate

C20H28O4 — CID 133109178

IUPACethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate
SMILESC=C[C@@](C)(C/C=C/C(=O)OCC)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C20H28O4/c1-4-20(3,13-9-12-19(22)24-5-2)14-18(21)16-23-15-17-10-7-6-8-11-17/h4,6-12,18,21H,1,5,13-16H2,2-3H3/b12-9+/t18-,20-/m0/s1
InChIKeyAXEBYLQYSIQEJD-DOQDTIJOSA-N
MW332.44 g/mol
LogP3.66
Rot. Bonds11

About ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate

ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate (PubChem CID 133109178) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate
PubChem CID133109178
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Nameethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate
SMILESC=C[C@@](C)(C/C=C/C(=O)OCC)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C20H28O4/c1-4-20(3,13-9-12-19(22)24-5-2)14-18(21)16-23-15-17-10-7-6-8-11-17/h4,6-12,18,21H,1,5,13-16H2,2-3H3/b12-9+/t18-,20-/m0/s1
InChIKeyAXEBYLQYSIQEJD-DOQDTIJOSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
1-(2-amino-2-methylbutoxy)-3-phenylmethoxypropan-2-ol
CID 106940105
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate?
The IUPAC name of ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate (CID 133109178) is ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate.
What is the SMILES notation for ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate?
The canonical SMILES for ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate is C=C[C@@](C)(C/C=C/C(=O)OCC)C[C@H](O)COCc1ccccc1.
What is the InChIKey of ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate?
The InChIKey is AXEBYLQYSIQEJD-DOQDTIJOSA-N. The full InChI is InChI=1S/C20H28O4/c1-4-20(3,13-9-12-19(22)24-5-2)14-18(21)16-23-15-17-10-7-6-8-11-17/h4,6-12,18,21H,1,5,13-16H2,2-3H3/b12-9+/t18-,20-/m0/s1.
What are the key properties of ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate?
ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S,7S)-5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoct-2-enoate is sourced from PubChem (CID 133109178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).