(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid

C22H38O4 — CID 10384295

IUPAC(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid
SMILESCCCCCCOC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H38O4/c1-4-5-6-10-15-25-16-18-17(19-12-13-20(18)26-19)11-8-7-9-14-22(2,3)21(23)24/h7-8,17-20H,4-6,9-16H2,1-3H3,(H,23,24)/b8-7-/t17-,18+,19-,20+/m0/s1
InChIKeyZKHRYLFRJMMUEU-GVELARCBSA-N
MW366.54 g/mol
LogP5.21
Rot. Bonds13

About (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid

(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid (PubChem CID 10384295) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid
PubChem CID10384295
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid
SMILESCCCCCCOC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H38O4/c1-4-5-6-10-15-25-16-18-17(19-12-13-20(18)26-19)11-8-7-9-14-22(2,3)21(23)24/h7-8,17-20H,4-6,9-16H2,1-3H3,(H,23,24)/b8-7-/t17-,18+,19-,20+/m0/s1
InChIKeyZKHRYLFRJMMUEU-GVELARCBSA-N
XLogP5.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
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-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide
CID 70432090
[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate
CID 88661234
(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
CID 57117528
(Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 88661269
(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
CID 54243285
7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
CID 54288167
(E)-4-[[(1S,2R,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methoxy]but-2-enoic acid
CID 18599947
(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane
CID 54523522
N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 54203425
7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 54531478
(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
CID 57166012

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid (CID 10384295) is (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid is CCCCCCOC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid?
The InChIKey is ZKHRYLFRJMMUEU-GVELARCBSA-N. The full InChI is InChI=1S/C22H38O4/c1-4-5-6-10-15-25-16-18-17(19-12-13-20(18)26-19)11-8-7-9-14-22(2,3)21(23)24/h7-8,17-20H,4-6,9-16H2,1-3H3,(H,23,24)/b8-7-/t17-,18+,19-,20+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid?
(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid has a molecular weight of 366.54 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoic acid is sourced from PubChem (CID 10384295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).