methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate

C8H14O5 — CID 135024558

IUPACmethyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](OC)[C@H](O)CO
InChIInChI=1S/C8H14O5/c1-12-7(6(10)5-9)3-4-8(11)13-2/h3-4,6-7,9-10H,5H2,1-2H3/b4-3+/t6-,7-/m1/s1
InChIKeySHSRUCHAXPPOCF-KYNVUQBWSA-N
MW190.19 g/mol
LogP-0.92
Rot. Bonds5

About methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate

methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate (PubChem CID 135024558) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate
PubChem CID135024558
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namemethyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](OC)[C@H](O)CO
InChIInChI=1S/C8H14O5/c1-12-7(6(10)5-9)3-4-8(11)13-2/h3-4,6-7,9-10H,5H2,1-2H3/b4-3+/t6-,7-/m1/s1
InChIKeySHSRUCHAXPPOCF-KYNVUQBWSA-N
XLogP-0.92
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
CID 10977424
(2S,3S)-3-methoxypent-4-ene-1,2-diol
CID 14889025
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate
CID 175130372
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl 4-bromopent-2-enoate
CID 54128087
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
methyl (E)-5-hydroxy-4-phenylpent-2-enoate
CID 11041917
methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate
CID 79889268

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate?
The IUPAC name of methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate (CID 135024558) is methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate.
What is the SMILES notation for methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate?
The canonical SMILES for methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate is COC(=O)/C=C/[C@@H](OC)[C@H](O)CO.
What is the InChIKey of methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate?
The InChIKey is SHSRUCHAXPPOCF-KYNVUQBWSA-N. The full InChI is InChI=1S/C8H14O5/c1-12-7(6(10)5-9)3-4-8(11)13-2/h3-4,6-7,9-10H,5H2,1-2H3/b4-3+/t6-,7-/m1/s1.
What are the key properties of methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate?
methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate has a molecular weight of 190.19 g/mol, XLogP of -0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate is sourced from PubChem (CID 135024558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).