methyl (5S,6R)-5,6-dihydroxyoct-7-enoate

C9H16O4 — CID 23730577

IUPACmethyl (5S,6R)-5,6-dihydroxyoct-7-enoate
SMILESC=C[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C9H16O4/c1-3-7(10)8(11)5-4-6-9(12)13-2/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8+/m1/s1
InChIKeyWYDHJVHAOXZPNZ-SFYZADRCSA-N
MW188.22 g/mol
LogP0.24
Rot. Bonds6

About methyl (5S,6R)-5,6-dihydroxyoct-7-enoate

methyl (5S,6R)-5,6-dihydroxyoct-7-enoate (PubChem CID 23730577) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl (5S,6R)-5,6-dihydroxyoct-7-enoate.

Molecular Properties

Compound Namemethyl (5S,6R)-5,6-dihydroxyoct-7-enoate
PubChem CID23730577
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl (5S,6R)-5,6-dihydroxyoct-7-enoate
SMILESC=C[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIInChI=1S/C9H16O4/c1-3-7(10)8(11)5-4-6-9(12)13-2/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8+/m1/s1
InChIKeyWYDHJVHAOXZPNZ-SFYZADRCSA-N
XLogP0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Lipoxin A4
CID 5280914
5,6-Dihydroxyeicosatrienoic acid
CID 5283142
15-epi-Lipoxin A4
CID 9841438
5S,6S-DiHETE
CID 5283161
5S,6R-DiHETE
CID 5283160
lipoxin A4(1-)
CID 20849232
Epi-Lipoxin A4
CID 42607306
5,6-Dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 1770
(5S,6S)-5,6-dihydroxyicosa-7,9,11,14-tetraenoic acid
CID 3246880
Lipoxin A4 methyl ester
CID 9969174
Phomester A
CID 145720808
[(2S)-2,3-dihydroxypropyl] (E,5S,9S)-5,9-dihydroxydodec-6-enoate
CID 155550221

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-5,6-dihydroxyoct-7-enoate?
The IUPAC name of methyl (5S,6R)-5,6-dihydroxyoct-7-enoate (CID 23730577) is methyl (5S,6R)-5,6-dihydroxyoct-7-enoate.
What is the SMILES notation for methyl (5S,6R)-5,6-dihydroxyoct-7-enoate?
The canonical SMILES for methyl (5S,6R)-5,6-dihydroxyoct-7-enoate is C=C[C@@H](O)[C@@H](O)CCCC(=O)OC.
What is the InChIKey of methyl (5S,6R)-5,6-dihydroxyoct-7-enoate?
The InChIKey is WYDHJVHAOXZPNZ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-7(10)8(11)5-4-6-9(12)13-2/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8+/m1/s1.
What are the key properties of methyl (5S,6R)-5,6-dihydroxyoct-7-enoate?
methyl (5S,6R)-5,6-dihydroxyoct-7-enoate has a molecular weight of 188.22 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-5,6-dihydroxyoct-7-enoate is sourced from PubChem (CID 23730577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).