methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate

C23H36O5 — CID 129271961

IUPACmethyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate
SMILESCCCCC[C@@H](O)CCc1cccc(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)c1
InChIInChI=1S/C23H36O5/c1-3-4-5-10-20(24)15-13-18-8-6-9-19(17-18)14-16-22(26)21(25)11-7-12-23(27)28-2/h6,8-9,14,16-17,20-22,24-26H,3-5,7,10-13,15H2,1-2H3/b16-14+/t20-,21+,22-/m1/s1
InChIKeyGREYAFPSMAOETQ-NZDFMLQRSA-N
MW392.54 g/mol
LogP3.64
Rot. Bonds14

About methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate

methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate (PubChem CID 129271961) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate
PubChem CID129271961
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate
SMILESCCCCC[C@@H](O)CCc1cccc(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)c1
InChIInChI=1S/C23H36O5/c1-3-4-5-10-20(24)15-13-18-8-6-9-19(17-18)14-16-22(26)21(25)11-7-12-23(27)28-2/h6,8-9,14,16-17,20-22,24-26H,3-5,7,10-13,15H2,1-2H3/b16-14+/t20-,21+,22-/m1/s1
InChIKeyGREYAFPSMAOETQ-NZDFMLQRSA-N
XLogP3.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
CID 66735812
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
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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-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate
CID 146890119
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
1-(3-methylphenyl)nonan-3-ol
CID 105085389
methyl 8-hydroxyhexadecanoate
CID 11323641
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CID 593159
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CID 134814034

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate?
The IUPAC name of methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate (CID 129271961) is methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate?
The canonical SMILES for methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate is CCCCC[C@@H](O)CCc1cccc(/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-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate?
The InChIKey is GREYAFPSMAOETQ-NZDFMLQRSA-N. The full InChI is InChI=1S/C23H36O5/c1-3-4-5-10-20(24)15-13-18-8-6-9-19(17-18)14-16-22(26)21(25)11-7-12-23(27)28-2/h6,8-9,14,16-17,20-22,24-26H,3-5,7,10-13,15H2,1-2H3/b16-14+/t20-,21+,22-/m1/s1.
What are the key properties of methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate?
methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate has a molecular weight of 392.54 g/mol, XLogP of 3.64, 14 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-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate is sourced from PubChem (CID 129271961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).