(2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine

C12H20O3 — CID 134996028

IUPAC(2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine
SMILESCC[C@@H]1/C=C\CC[C@@H]2O[C@H](C)OC[C@H]2O1
InChIInChI=1S/C12H20O3/c1-3-10-6-4-5-7-11-12(15-10)8-13-9(2)14-11/h4,6,9-12H,3,5,7-8H2,1-2H3/b6-4-/t9-,10-,11+,12-/m1/s1
InChIKeyPSRZLAFGKOUBRZ-HSXRPHHRSA-N
MW212.29 g/mol
LogP2.26
Rot. Bonds1

About (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine

(2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine (PubChem CID 134996028) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine.

Molecular Properties

Compound Name(2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine
PubChem CID134996028
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine
SMILESCC[C@@H]1/C=C\CC[C@@H]2O[C@H](C)OC[C@H]2O1
InChIInChI=1S/C12H20O3/c1-3-10-6-4-5-7-11-12(15-10)8-13-9(2)14-11/h4,6,9-12H,3,5,7-8H2,1-2H3/b6-4-/t9-,10-,11+,12-/m1/s1
InChIKeyPSRZLAFGKOUBRZ-HSXRPHHRSA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine?
The IUPAC name of (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine (CID 134996028) is (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine.
What is the SMILES notation for (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine?
The canonical SMILES for (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine is CC[C@@H]1/C=C\CC[C@@H]2O[C@H](C)OC[C@H]2O1.
What is the InChIKey of (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine?
The InChIKey is PSRZLAFGKOUBRZ-HSXRPHHRSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-10-6-4-5-7-11-12(15-10)8-13-9(2)14-11/h4,6,9-12H,3,5,7-8H2,1-2H3/b6-4-/t9-,10-,11+,12-/m1/s1.
What are the key properties of (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine?
(2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine has a molecular weight of 212.29 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,7Z,10aS)-6-ethyl-2-methyl-4,4a,6,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocine is sourced from PubChem (CID 134996028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).