(Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid

C22H36O5 — CID 90679336

IUPAC(Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OC(C)O2
InChIInChI=1S/C22H36O5/c1-3-4-7-10-17(23)13-14-19-18(11-8-5-6-9-12-22(24)25)20-15-21(19)27-16(2)26-20/h5,8,13-14,16-21,23H,3-4,6-7,9-12,15H2,1-2H3,(H,24,25)/b8-5-,14-13+/t16?,17-,18+,19+,20-,21+/m0/s1
InChIKeyQJOXFJLTXPQRSO-NAVXEYGUSA-N
MW380.53 g/mol
LogP4.45
Rot. Bonds12

About (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid

(Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid (PubChem CID 90679336) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid
PubChem CID90679336
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OC(C)O2
InChIInChI=1S/C22H36O5/c1-3-4-7-10-17(23)13-14-19-18(11-8-5-6-9-12-22(24)25)20-15-21(19)27-16(2)26-20/h5,8,13-14,16-21,23H,3-4,6-7,9-12,15H2,1-2H3,(H,24,25)/b8-5-,14-13+/t16?,17-,18+,19+,20-,21+/m0/s1
InChIKeyQJOXFJLTXPQRSO-NAVXEYGUSA-N
XLogP4.45
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.45
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 (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid (CID 90679336) is (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OC(C)O2.
What is the InChIKey of (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid?
The InChIKey is QJOXFJLTXPQRSO-NAVXEYGUSA-N. The full InChI is InChI=1S/C22H36O5/c1-3-4-7-10-17(23)13-14-19-18(11-8-5-6-9-12-22(24)25)20-15-21(19)27-16(2)26-20/h5,8,13-14,16-21,23H,3-4,6-7,9-12,15H2,1-2H3,(H,24,25)/b8-5-,14-13+/t16?,17-,18+,19+,20-,21+/m0/s1.
What are the key properties of (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid?
(Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,5S,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-methyl-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid is sourced from PubChem (CID 90679336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).