7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid

C20H34O6 — CID 71311715

IUPAC7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILESCCCCC[C@@H](C=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OO2)OO
InChIInChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/t15-,16+,17+,18-,19+/m0/s1
InChIKeyQXCRWNZYEVOQMB-BRIYLRKRSA-N
MW370.49 g/mol
LogP4.74
Rot. Bonds14

About 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid

7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid (PubChem CID 71311715) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
PubChem CID71311715
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILESCCCCC[C@@H](C=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OO2)OO
InChIInChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/t15-,16+,17+,18-,19+/m0/s1
InChIKeyQXCRWNZYEVOQMB-BRIYLRKRSA-N
XLogP4.74
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-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-[6-(3-hydroperoxyoct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 4958
6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid
CID 88844498
9-hydroperoxy-11-(3-pentyloxiran-2-yl)undec-10-enoic acid
CID 71375047
7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 88842961
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
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
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-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The IUPAC name of 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid (CID 71311715) is 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid is CCCCC[C@@H](C=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OO2)OO.
What is the InChIKey of 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The InChIKey is QXCRWNZYEVOQMB-BRIYLRKRSA-N. The full InChI is InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/t15-,16+,17+,18-,19+/m0/s1.
What are the key properties of 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.74, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid is sourced from PubChem (CID 71311715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).