7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid

C20H34O5 — CID 102239786

IUPAC7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h12-13,15-18,20-21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16+,17+,18-,20+/m0/s1
InChIKeyJLTYIMKEPQVVJO-YDOOMADZSA-N
MW354.49 g/mol
LogP4.04
Rot. Bonds13

About 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid

7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid (PubChem CID 102239786) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid
PubChem CID102239786
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h12-13,15-18,20-21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16+,17+,18-,20+/m0/s1
InChIKeyJLTYIMKEPQVVJO-YDOOMADZSA-N
XLogP4.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid with MolForge

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Related Compounds

7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 90881718
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
3-[(2S,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid
CID 171123714
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,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
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid?
The IUPAC name of 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) is 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid.
What is the SMILES notation for 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid?
The canonical SMILES for 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid is CCCCC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid?
The InChIKey is JLTYIMKEPQVVJO-YDOOMADZSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h12-13,15-18,20-21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16+,17+,18-,20+/m0/s1.
What are the key properties of 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid?
7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid has a molecular weight of 354.49 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid is sourced from PubChem (CID 102239786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).