(E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal

C22H32O4 — CID 126603596

IUPAC(E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal
SMILESCCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC=O
InChIInChI=1S/C22H32O4/c1-2-3-4-11-20(24)15-13-18-9-5-6-10-19(18)14-16-22(26)21(25)12-7-8-17-23/h5-6,9-10,13-17,20-22,24-26H,2-4,7-8,11-12H2,1H3/b15-13+,16-14+/t20-,21+,22-/m1/s1
InChIKeyFJAOQJDIXZMUSV-QMHAZQIESA-N
MW360.49 g/mol
LogP3.75
Rot. Bonds13

About (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal

(E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal (PubChem CID 126603596) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal.

Molecular Properties

Compound Name(E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal
PubChem CID126603596
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal
SMILESCCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC=O
InChIInChI=1S/C22H32O4/c1-2-3-4-11-20(24)15-13-18-9-5-6-10-19(18)14-16-22(26)21(25)12-7-8-17-23/h5-6,9-10,13-17,20-22,24-26H,2-4,7-8,11-12H2,1H3/b15-13+,16-14+/t20-,21+,22-/m1/s1
InChIKeyFJAOQJDIXZMUSV-QMHAZQIESA-N
XLogP3.75
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal with MolForge

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Related Compounds

methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
(E,3R,4S)-1-[2-[(2S)-2-hydroxyheptyl]phenyl]oct-1-ene-3,4-diol
CID 59263593
iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate
CID 89085812
methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
CID 66735812
ethane;(E,5S,6R)-8-(2-hexylphenyl)-5,6-dihydroxyoct-7-enoic acid;methane;tris(yttrium)
CID 157231846
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate
CID 146890119
(E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol
CID 70461454
decanal;1-phenylethanone
CID 161488656
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate
CID 46830367
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate
CID 134275761
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
CID 74011646

Frequently Asked Questions

What is the IUPAC name of (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal?
The IUPAC name of (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal (CID 126603596) is (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal.
What is the SMILES notation for (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal?
The canonical SMILES for (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal is CCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC=O.
What is the InChIKey of (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal?
The InChIKey is FJAOQJDIXZMUSV-QMHAZQIESA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-4-11-20(24)15-13-18-9-5-6-10-19(18)14-16-22(26)21(25)12-7-8-17-23/h5-6,9-10,13-17,20-22,24-26H,2-4,7-8,11-12H2,1H3/b15-13+,16-14+/t20-,21+,22-/m1/s1.
What are the key properties of (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal?
(E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal has a molecular weight of 360.49 g/mol, XLogP of 3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enal is sourced from PubChem (CID 126603596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).