ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate

C19H28O4 — CID 11099256

IUPACethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C19H28O4/c1-5-23-19(21)15(3)11-14(2)18(20)16(4)12-22-13-17-9-7-6-8-10-17/h6-11,14,16,18,20H,5,12-13H2,1-4H3/b15-11+/t14-,16+,18-/m0/s1
InChIKeyMLOVIYXJBSLWJS-NOJFBPDWSA-N
MW320.43 g/mol
LogP3.35
Rot. Bonds9

About ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate

ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate (PubChem CID 11099256) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
PubChem CID11099256
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nameethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C19H28O4/c1-5-23-19(21)15(3)11-14(2)18(20)16(4)12-22-13-17-9-7-6-8-10-17/h6-11,14,16,18,20H,5,12-13H2,1-4H3/b15-11+/t14-,16+,18-/m0/s1
InChIKeyMLOVIYXJBSLWJS-NOJFBPDWSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate
CID 57360752
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
(3Z,6E,10R)-2,4,6,8,10-pentamethyl-11-phenylmethoxyundeca-3,6-diene-1,9-diol
CID 135008412
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (2R,3R)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958275
ethyl (2S,3S)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958276
[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate
CID 15122143

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate?
The IUPAC name of ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate (CID 11099256) is ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate.
What is the SMILES notation for ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate?
The canonical SMILES for ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate is CCOC(=O)/C(C)=C/[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate?
The InChIKey is MLOVIYXJBSLWJS-NOJFBPDWSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-23-19(21)15(3)11-14(2)18(20)16(4)12-22-13-17-9-7-6-8-10-17/h6-11,14,16,18,20H,5,12-13H2,1-4H3/b15-11+/t14-,16+,18-/m0/s1.
What are the key properties of ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate?
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate has a molecular weight of 320.43 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate is sourced from PubChem (CID 11099256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).