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

C21H34O5 — CID 58607230

IUPAC(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/C1O[C@@H]2C[C@@H](CO2)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C21H34O5/c1-2-3-6-9-17(22)12-13-19-18(16-14-21(26-19)25-15-16)10-7-4-5-8-11-20(23)24/h4,7,12-13,16-19,21-22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18-,19?,21+/m0/s1
InChIKeyUSTWACWECRCSLG-GKRSLRAMSA-N
MW366.50 g/mol
LogP4.06
Rot. Bonds12

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

(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid (PubChem CID 58607230) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid
PubChem CID58607230
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)/C=C/C1O[C@@H]2C[C@@H](CO2)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C21H34O5/c1-2-3-6-9-17(22)12-13-19-18(16-14-21(26-19)25-15-16)10-7-4-5-8-11-20(23)24/h4,7,12-13,16-19,21-22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18-,19?,21+/m0/s1
InChIKeyUSTWACWECRCSLG-GKRSLRAMSA-N
XLogP4.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.06
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,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid (CID 58607230) is (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid is CCCCC[C@H](O)/C=C/C1O[C@@H]2C[C@@H](CO2)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid?
The InChIKey is USTWACWECRCSLG-GKRSLRAMSA-N. The full InChI is InChI=1S/C21H34O5/c1-2-3-6-9-17(22)12-13-19-18(16-14-21(26-19)25-15-16)10-7-4-5-8-11-20(23)24/h4,7,12-13,16-19,21-22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17-,18-,19?,21+/m0/s1.
What are the key properties of (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid?
(Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid has a molecular weight of 366.50 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,4S,5R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,7-dioxabicyclo[3.2.1]octan-4-yl]hept-5-enoic acid is sourced from PubChem (CID 58607230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).