7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid

C23H36O5 — CID 75007233

IUPAC7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(O)C=CC1C(CC=CCCCC(=O)O)C2OC1C1OC21
InChIInChI=1S/C23H36O5/c1-4-5-14-23(2,3)17(24)13-12-16-15(10-8-6-7-9-11-18(25)26)19-21-22(28-21)20(16)27-19/h6,8,12-13,15-17,19-22,24H,4-5,7,9-11,14H2,1-3H3,(H,25,26)
InChIKeyMZFSUBMVKUYQSC-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.10
Rot. Bonds12

About 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid

7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid (PubChem CID 75007233) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
PubChem CID75007233
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(O)C=CC1C(CC=CCCCC(=O)O)C2OC1C1OC21
InChIInChI=1S/C23H36O5/c1-4-5-14-23(2,3)17(24)13-12-16-15(10-8-6-7-9-11-18(25)26)19-21-22(28-21)20(16)27-19/h6,8,12-13,15-17,19-22,24H,4-5,7,9-11,14H2,1-3H3,(H,25,26)
InChIKeyMZFSUBMVKUYQSC-UHFFFAOYSA-N
XLogP4.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.10
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-[(2R,3R)-4-hydroxy-3-(3-hydroxyoct-1-enyl)-6-oxabicyclo[3.1.0]hexan-2-yl]hept-5-enoic acid
CID 140526543
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88676123
(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoic acid;methanesulfonamide
CID 67859583
7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-methylidenecyclopentyl]hept-5-enoic acid
CID 54438538
(E)-7-[(1R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 6540472
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-[(E)-3-hydroxy-3-phenylprop-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88680042
(Z)-7-[(1R,2S,4R,5R,6S,7R)-7-[(E,3S)-3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 23305308
4-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoxy]-4-oxobutanoic acid
CID 57061864
(Z)-7-[(1S,2R,4S,5R,6S,7S)-7-(propoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88677558
5-[[(1R,2S,3S,4S)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]pentanoic acid
CID 54203153
(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
3-[2-[(1S,2S,3R,4R)-3-(3-hydroxy-4,4-dimethyloct-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]propanoic acid
CID 54253501

Frequently Asked Questions

What is the IUPAC name of 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The IUPAC name of 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid (CID 75007233) is 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The canonical SMILES for 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid is CCCCC(C)(C)C(O)C=CC1C(CC=CCCCC(=O)O)C2OC1C1OC21.
What is the InChIKey of 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
The InChIKey is MZFSUBMVKUYQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-4-5-14-23(2,3)17(24)13-12-16-15(10-8-6-7-9-11-18(25)26)19-21-22(28-21)20(16)27-19/h6,8,12-13,15-17,19-22,24H,4-5,7,9-11,14H2,1-3H3,(H,25,26).
What are the key properties of 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid?
7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(3-hydroxy-4,4-dimethyloct-1-enyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid is sourced from PubChem (CID 75007233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).