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

C19H28O4 — CID 11088505

IUPACmethyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate
SMILESCC/C(=C\CC(=O)OC)[C@H](C)[C@H](O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-5-17(11-12-18(20)22-4)14(2)19(21)15(3)23-13-16-9-7-6-8-10-16/h6-11,14-15,19,21H,5,12-13H2,1-4H3/b17-11+/t14-,15-,19-/m0/s1
InChIKeyULFHDVXDEGWPSA-LDORLHNNSA-N
MW320.43 g/mol
LogP3.49
Rot. Bonds9

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

methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate (PubChem CID 11088505) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate
PubChem CID11088505
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate
SMILESCC/C(=C\CC(=O)OC)[C@H](C)[C@H](O)[C@H](C)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-5-17(11-12-18(20)22-4)14(2)19(21)15(3)23-13-16-9-7-6-8-10-16/h6-11,14-15,19,21H,5,12-13H2,1-4H3/b17-11+/t14-,15-,19-/m0/s1
InChIKeyULFHDVXDEGWPSA-LDORLHNNSA-N
XLogP3.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 102063928
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013
S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
CID 13460109
N-(3-hydroxy-4-phenylmethoxypentan-2-yl)acetamide
CID 123756528
methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate
CID 101078147
methyl (E,4R,5S)-4-hydroxy-5-phenylmethoxyhex-2-enoate
CID 102198306
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate
CID 177424086
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate?
The IUPAC name of methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate (CID 11088505) is methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate.
What is the SMILES notation for methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate?
The canonical SMILES for methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate is CC/C(=C\CC(=O)OC)[C@H](C)[C@H](O)[C@H](C)OCc1ccccc1.
What is the InChIKey of methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate?
The InChIKey is ULFHDVXDEGWPSA-LDORLHNNSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-17(11-12-18(20)22-4)14(2)19(21)15(3)23-13-16-9-7-6-8-10-16/h6-11,14-15,19,21H,5,12-13H2,1-4H3/b17-11+/t14-,15-,19-/m0/s1.
What are the key properties of methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate?
methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate has a molecular weight of 320.43 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate is sourced from PubChem (CID 11088505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).