7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid

C24H43BO5 — CID 6427174

IUPAC7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OB(CCCC)O2
InChIInChI=1S/C24H43BO5/c1-3-5-9-12-19(26)15-16-21-20(13-10-7-8-11-14-24(27)28)22-18-23(21)30-25(29-22)17-6-4-2/h15-16,19-23,26H,3-14,17-18H2,1-2H3,(H,27,28)/b16-15+/t19-,20+,21+,22-,23+/m0/s1
InChIKeyJVRQPYYICMNSEK-ZMTVCQQHSA-N
MW422.42 g/mol
LogP5.62
Rot. Bonds16

About 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid

7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid (PubChem CID 6427174) has the molecular formula C24H43BO5 and a molecular weight of 422.42 g/mol. Its IUPAC name is 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid
PubChem CID6427174
Molecular FormulaC24H43BO5
Molecular Weight422.42 g/mol
Exact Mass422.32
IUPAC Name7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OB(CCCC)O2
InChIInChI=1S/C24H43BO5/c1-3-5-9-12-19(26)15-16-21-20(13-10-7-8-11-14-24(27)28)22-18-23(21)30-25(29-22)17-6-4-2/h15-16,19-23,26H,3-14,17-18H2,1-2H3,(H,27,28)/b16-15+/t19-,20+,21+,22-,23+/m0/s1
InChIKeyJVRQPYYICMNSEK-ZMTVCQQHSA-N
XLogP5.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid with MolForge

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Related Compounds

7-[(6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 168792916
7-[(6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 174069804
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2-oxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 6443622
7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 71311715
7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid
CID 102239786
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid?
The IUPAC name of 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid (CID 6427174) is 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OB(CCCC)O2.
What is the InChIKey of 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid?
The InChIKey is JVRQPYYICMNSEK-ZMTVCQQHSA-N. The full InChI is InChI=1S/C24H43BO5/c1-3-5-9-12-19(26)15-16-21-20(13-10-7-8-11-14-24(27)28)22-18-23(21)30-25(29-22)17-6-4-2/h15-16,19-23,26H,3-14,17-18H2,1-2H3,(H,27,28)/b16-15+/t19-,20+,21+,22-,23+/m0/s1.
What are the key properties of 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid?
7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid has a molecular weight of 422.42 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S,6R,7R)-3-butyl-7-[(E,3S)-3-hydroxyoct-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]heptanoic acid is sourced from PubChem (CID 6427174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).