(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid

C14H18O4 — CID 10901044

IUPAC(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
SMILESC[C@@H](/C=C/C(=O)O)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C14H18O4/c1-11(7-8-14(16)17)13(15)10-18-9-12-5-3-2-4-6-12/h2-8,11,13,15H,9-10H2,1H3,(H,16,17)/b8-7+/t11-,13-/m0/s1
InChIKeyJFIVOELSMXIKLT-DDOQPMFUSA-N
MW250.29 g/mol
LogP1.84
Rot. Bonds7

About (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid

(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid (PubChem CID 10901044) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
PubChem CID10901044
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
SMILESC[C@@H](/C=C/C(=O)O)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C14H18O4/c1-11(7-8-14(16)17)13(15)10-18-9-12-5-3-2-4-6-12/h2-8,11,13,15H,9-10H2,1H3,(H,16,17)/b8-7+/t11-,13-/m0/s1
InChIKeyJFIVOELSMXIKLT-DDOQPMFUSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;1-phenylmethoxy-3-(propan-2-ylamino)propan-2-ol
CID 20840550
(E,2S,3R)-5-(benzenesulfinyl)-3-methyl-1-phenylmethoxypent-4-en-2-ol
CID 46217444
(E,2S,3R)-3-methyl-1-phenylmethoxy-6-trimethylsilylhex-4-en-2-ol
CID 102275586
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
CID 11139101
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
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

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid?
The IUPAC name of (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid (CID 10901044) is (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid.
What is the SMILES notation for (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid?
The canonical SMILES for (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid is C[C@@H](/C=C/C(=O)O)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid?
The InChIKey is JFIVOELSMXIKLT-DDOQPMFUSA-N. The full InChI is InChI=1S/C14H18O4/c1-11(7-8-14(16)17)13(15)10-18-9-12-5-3-2-4-6-12/h2-8,11,13,15H,9-10H2,1H3,(H,16,17)/b8-7+/t11-,13-/m0/s1.
What are the key properties of (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid?
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid has a molecular weight of 250.29 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid is sourced from PubChem (CID 10901044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).