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

C21H36O6 — CID 88842961

IUPAC7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILESCCCCCC(C)(C=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H]2C[C@H]1OO2)OO
InChIInChI=1S/C21H36O6/c1-3-4-9-13-21(2,27-24)14-12-17-16(18-15-19(17)26-25-18)10-7-5-6-8-11-20(22)23/h12,14,16-19,24H,3-11,13,15H2,1-2H3,(H,22,23)/t16-,17-,18-,19-,21?/m1/s1
InChIKeyIAXGDWDNSPRJAR-RBTJGNDVSA-N
MW384.51 g/mol
LogP5.13
Rot. Bonds14

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

7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid (PubChem CID 88842961) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
PubChem CID88842961
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILESCCCCCC(C)(C=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H]2C[C@H]1OO2)OO
InChIInChI=1S/C21H36O6/c1-3-4-9-13-21(2,27-24)14-12-17-16(18-15-19(17)26-25-18)10-7-5-6-8-11-20(22)23/h12,14,16-19,24H,3-11,13,15H2,1-2H3,(H,22,23)/t16-,17-,18-,19-,21?/m1/s1
InChIKeyIAXGDWDNSPRJAR-RBTJGNDVSA-N
XLogP5.13
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.13
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,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid with MolForge

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Related Compounds

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-[(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
(Z)-7-[(1S,4R,5R,6R)-6-[(E)-3-oxooct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 6443615
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-[6-(3-hydroperoxyoct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 4958
7-(4-octyloxolan-3-yl)heptanoic acid
CID 53463626
7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 88845484
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
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
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The IUPAC name of 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) is 7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid is CCCCCC(C)(C=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@H]2C[C@H]1OO2)OO.
What is the InChIKey of 7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
The InChIKey is IAXGDWDNSPRJAR-RBTJGNDVSA-N. The full InChI is InChI=1S/C21H36O6/c1-3-4-9-13-21(2,27-24)14-12-17-16(18-15-19(17)26-25-18)10-7-5-6-8-11-20(22)23/h12,14,16-19,24H,3-11,13,15H2,1-2H3,(H,22,23)/t16-,17-,18-,19-,21?/m1/s1.
What are the key properties of 7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid?
7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid has a molecular weight of 384.51 g/mol, XLogP of 5.13, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4R,5R,6R)-6-(3-hydroperoxy-3-methyloct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid is sourced from PubChem (CID 88842961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).