(3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane

C18H34O3 — CID 11994131

IUPAC(3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane
SMILESCC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCOC)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/h9-10,15-17H,6-8,11-14H2,1-5H3/b10-9+/t15-,16+,17+,18-/m0/s1
InChIKeyOCISYWPEOZKBTJ-GUFAOYQNSA-N
MW298.47 g/mol
LogP4.91
Rot. Bonds9

About (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane

(3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane (PubChem CID 11994131) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane.

Molecular Properties

Compound Name(3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane
PubChem CID11994131
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane
SMILESCC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCOC)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/h9-10,15-17H,6-8,11-14H2,1-5H3/b10-9+/t15-,16+,17+,18-/m0/s1
InChIKeyOCISYWPEOZKBTJ-GUFAOYQNSA-N
XLogP4.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane?
The IUPAC name of (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane (CID 11994131) is (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane.
What is the SMILES notation for (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane?
The canonical SMILES for (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane is CC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCOC)OO1.
What is the InChIKey of (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane?
The InChIKey is OCISYWPEOZKBTJ-GUFAOYQNSA-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/h9-10,15-17H,6-8,11-14H2,1-5H3/b10-9+/t15-,16+,17+,18-/m0/s1.
What are the key properties of (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane?
(3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane has a molecular weight of 298.47 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane is sourced from PubChem (CID 11994131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).