(3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane

C18H34O3 — CID 46189222

IUPAC(3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane
SMILESCCCC[C@H](CC)C[C@]1(C)C[C@@H](CC)[C@@H](/C=C/OC)OO1
InChIInChI=1S/C18H34O3/c1-6-9-10-15(7-2)13-18(4)14-16(8-3)17(20-21-18)11-12-19-5/h11-12,15-17H,6-10,13-14H2,1-5H3/b12-11+/t15-,16+,17+,18+/m0/s1
InChIKeyQNPYPMHZMJLOLP-FUKIQGOTSA-N
MW298.47 g/mol
LogP5.26
Rot. Bonds9

About (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane

(3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane (PubChem CID 46189222) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane.

Molecular Properties

Compound Name(3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane
PubChem CID46189222
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane
SMILESCCCC[C@H](CC)C[C@]1(C)C[C@@H](CC)[C@@H](/C=C/OC)OO1
InChIInChI=1S/C18H34O3/c1-6-9-10-15(7-2)13-18(4)14-16(8-3)17(20-21-18)11-12-19-5/h11-12,15-17H,6-10,13-14H2,1-5H3/b12-11+/t15-,16+,17+,18+/m0/s1
InChIKeyQNPYPMHZMJLOLP-FUKIQGOTSA-N
XLogP5.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane with MolForge

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Related Compounds

(3S,4R,6R)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxane-3-carbaldehyde
CID 46189219
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
CID 118711423
3-(2-ethylhexyl)-3-methylcyclopentan-1-ol
CID 116539984
1-(2-ethylhexyl)-1,2,2-trimethylcyclopropane
CID 123492953
methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate
CID 71439512
2-(2-ethylhexyl)oxetane
CID 158420180
3-amino-1-(2-ethylhexyl)cyclobutan-1-ol
CID 80561259
(3R,4aR,7aS)-3-(2-ethylbutyl)-3-methyl-4a,5,6,7a-tetrahydro-4H-furo[2,3-c][1,2]dioxine
CID 125472886
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000
1-(2-ethylhexyl)cycloheptan-1-ol
CID 63406622
1-(2-ethylhexyl)cyclohexan-1-ol
CID 63409044

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane?
The IUPAC name of (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane (CID 46189222) is (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane.
What is the SMILES notation for (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane?
The canonical SMILES for (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane is CCCC[C@H](CC)C[C@]1(C)C[C@@H](CC)[C@@H](/C=C/OC)OO1.
What is the InChIKey of (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane?
The InChIKey is QNPYPMHZMJLOLP-FUKIQGOTSA-N. The full InChI is InChI=1S/C18H34O3/c1-6-9-10-15(7-2)13-18(4)14-16(8-3)17(20-21-18)11-12-19-5/h11-12,15-17H,6-10,13-14H2,1-5H3/b12-11+/t15-,16+,17+,18+/m0/s1.
What are the key properties of (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane?
(3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane has a molecular weight of 298.47 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S)-5-ethyl-3-[(2S)-2-ethylhexyl]-6-[(E)-2-methoxyethenyl]-3-methyldioxane is sourced from PubChem (CID 46189222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).