methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate

C22H34O5 — CID 134853219

IUPACmethyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
SMILESCCCCC[C@@H](O)C1=CC=CC=C(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)C1
InChIInChI=1S/C22H34O5/c1-3-4-5-11-19(23)18-10-7-6-9-17(16-18)14-15-21(25)20(24)12-8-13-22(26)27-2/h6-7,9-10,14-15,19-21,23-25H,3-5,8,11-13,16H2,1-2H3/b15-14+/t19-,20+,21-/m1/s1
InChIKeyBVEHKWQYVLZXJJ-LJIYEGFGSA-N
MW378.51 g/mol
LogP3.36
Rot. Bonds12

About methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate

methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate (PubChem CID 134853219) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
PubChem CID134853219
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
SMILESCCCCC[C@@H](O)C1=CC=CC=C(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)C1
InChIInChI=1S/C22H34O5/c1-3-4-5-11-19(23)18-10-7-6-9-17(16-18)14-15-21(25)20(24)12-8-13-22(26)27-2/h6-7,9-10,14-15,19-21,23-25H,3-5,8,11-13,16H2,1-2H3/b15-14+/t19-,20+,21-/m1/s1
InChIKeyBVEHKWQYVLZXJJ-LJIYEGFGSA-N
XLogP3.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate with MolForge

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Related Compounds

Lipoxin A4
CID 5280914
Lipoxin B4
CID 5280915
5,6-Dihydroxyeicosatrienoic acid
CID 5283142
15-epi-Lipoxin A4
CID 9841438
5S,6S-DiHETE
CID 5283161
5S,6R-DiHETE
CID 5283160
epi-Lipoxin B4
CID 9928453
15-oxo-5S,6R-dihydroxy-7E,9E,11Z-eicosatrienoic acid
CID 52921885
13,14-Dihydro-15-oxo-lipoxin A4
CID 53481470
3-(cis-5,6-Dihydroxycyclohexa-1,3-dien-1-yl)propanoate
CID 9543127
lipoxin A4(1-)
CID 20849232
15-oxo-5S,6R-dihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
CID 52921886

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate?
The IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate (CID 134853219) is methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate?
The canonical SMILES for methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate is CCCCC[C@@H](O)C1=CC=CC=C(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)C1.
What is the InChIKey of methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate?
The InChIKey is BVEHKWQYVLZXJJ-LJIYEGFGSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-4-5-11-19(23)18-10-7-6-9-17(16-18)14-15-21(25)20(24)12-8-13-22(26)27-2/h6-7,9-10,14-15,19-21,23-25H,3-5,8,11-13,16H2,1-2H3/b15-14+/t19-,20+,21-/m1/s1.
What are the key properties of methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate?
methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate has a molecular weight of 378.51 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate is sourced from PubChem (CID 134853219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).