methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate

C20H30O4 — CID 102063928

IUPACmethyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
SMILESCC/C(=C\CC(=O)OC)[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C20H30O4/c1-5-18(11-12-19(21)23-4)16(3)20(22)15(2)13-24-14-17-9-7-6-8-10-17/h6-11,15-16,20,22H,5,12-14H2,1-4H3/b18-11+/t15-,16-,20-/m0/s1
InChIKeyWPOFHOSCPZYNLS-UXPDLFFSSA-N
MW334.46 g/mol
LogP3.74
Rot. Bonds10

About methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate

methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate (PubChem CID 102063928) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
PubChem CID102063928
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namemethyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
SMILESCC/C(=C\CC(=O)OC)[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C20H30O4/c1-5-18(11-12-19(21)23-4)16(3)20(22)15(2)13-24-14-17-9-7-6-8-10-17/h6-11,15-16,20,22H,5,12-14H2,1-4H3/b18-11+/t15-,16-,20-/m0/s1
InChIKeyWPOFHOSCPZYNLS-UXPDLFFSSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate with MolForge

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Related Compounds

methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate
CID 11088505
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate
CID 177424086
methyl (E,5S,6R)-6-methoxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 15701071
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate?
The IUPAC name of methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate (CID 102063928) is methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate.
What is the SMILES notation for methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate?
The canonical SMILES for methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate is CC/C(=C\CC(=O)OC)[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate?
The InChIKey is WPOFHOSCPZYNLS-UXPDLFFSSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-18(11-12-19(21)23-4)16(3)20(22)15(2)13-24-14-17-9-7-6-8-10-17/h6-11,15-16,20,22H,5,12-14H2,1-4H3/b18-11+/t15-,16-,20-/m0/s1.
What are the key properties of methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate?
methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate has a molecular weight of 334.46 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate is sourced from PubChem (CID 102063928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).