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

C21H32O6 — CID 10429873

IUPAC(Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-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(=O)O2
InChIInChI=1S/C21H32O6/c1-2-3-6-9-15(22)12-13-17-16(10-7-4-5-8-11-20(23)24)18-14-19(17)27-21(25)26-18/h4,7,12-13,15-19,22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1
InChIKeyVKJGCWRFKHGFHT-WTKFZEAQSA-N
MW380.48 g/mol
LogP4.23
Rot. Bonds12

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

(Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid (PubChem CID 10429873) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid
PubChem CID10429873
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-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(=O)O2
InChIInChI=1S/C21H32O6/c1-2-3-6-9-15(22)12-13-17-16(10-7-4-5-8-11-20(23)24)18-14-19(17)27-21(25)26-18/h4,7,12-13,15-19,22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1
InChIKeyVKJGCWRFKHGFHT-WTKFZEAQSA-N
XLogP4.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.23
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'}

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

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Related Compounds

(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(Z)-7-[6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 16760624
(Z)-7-[(1R,4S,5S,6R)-6-[(E)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 177389976
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
7-[6-(3-hydroxyoct-1-enyl)-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
CID 54461377

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid (CID 10429873) is (Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-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(=O)O2.
What is the InChIKey of (Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid?
The InChIKey is VKJGCWRFKHGFHT-WTKFZEAQSA-N. The full InChI is InChI=1S/C21H32O6/c1-2-3-6-9-15(22)12-13-17-16(10-7-4-5-8-11-20(23)24)18-14-19(17)27-21(25)26-18/h4,7,12-13,15-19,22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1.
What are the key properties of (Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid?
(Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid has a molecular weight of 380.48 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,5R,6R,7R)-7-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxo-2,4-dioxabicyclo[3.2.1]octan-6-yl]hept-5-enoic acid is sourced from PubChem (CID 10429873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).