(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

C28H40O4 — CID 14675174

IUPAC(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@]2(Cc3ccccc3)CO[C@@H]1C2
InChIInChI=1S/C28H40O4/c1-2-3-7-14-23(29)17-18-24-25(15-10-4-5-11-16-27(30)31)28(20-26(24)32-21-28)19-22-12-8-6-9-13-22/h4,6,8-10,12-13,17-18,23-26,29H,2-3,5,7,11,14-16,19-21H2,1H3,(H,30,31)/b10-4-,18-17+/t23-,24-,25-,26-,28-/m1/s1
InChIKeySDZGMCPIQAEKAP-ZQAIHFDBSA-N
MW440.62 g/mol
LogP5.95
Rot. Bonds14

About (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 14675174) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID14675174
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@]2(Cc3ccccc3)CO[C@@H]1C2
InChIInChI=1S/C28H40O4/c1-2-3-7-14-23(29)17-18-24-25(15-10-4-5-11-16-27(30)31)28(20-26(24)32-21-28)19-22-12-8-6-9-13-22/h4,6,8-10,12-13,17-18,23-26,29H,2-3,5,7,11,14-16,19-21H2,1H3,(H,30,31)/b10-4-,18-17+/t23-,24-,25-,26-,28-/m1/s1
InChIKeySDZGMCPIQAEKAP-ZQAIHFDBSA-N
XLogP5.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675175
methyl (Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 70354289
1-(5-hept-2-enyl-4-methyl-2-oxabicyclo[2.2.1]heptan-6-yl)oct-1-en-3-ol
CID 70370709
(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-[(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
(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
(Z)-7-[6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 16760624
(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,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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 14675174) is (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is CCCCC[C@@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@]2(Cc3ccccc3)CO[C@@H]1C2.
What is the InChIKey of (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is SDZGMCPIQAEKAP-ZQAIHFDBSA-N. The full InChI is InChI=1S/C28H40O4/c1-2-3-7-14-23(29)17-18-24-25(15-10-4-5-11-16-27(30)31)28(20-26(24)32-21-28)19-22-12-8-6-9-13-22/h4,6,8-10,12-13,17-18,23-26,29H,2-3,5,7,11,14-16,19-21H2,1H3,(H,30,31)/b10-4-,18-17+/t23-,24-,25-,26-,28-/m1/s1.
What are the key properties of (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
(Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 440.62 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,4S,5R,6R)-4-benzyl-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 14675174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).