(4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine

C9H14O2 — CID 91701281

IUPAC(4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine
SMILESC1=C[C@@H]2OCCO[C@H]2CCC1
InChIInChI=1S/C9H14O2/c1-2-4-8-9(5-3-1)11-7-6-10-8/h2,4,8-9H,1,3,5-7H2/t8-,9-/m0/s1
InChIKeyGUPKEFUJDMLGBZ-IUCAKERBSA-N
MW154.21 g/mol
LogP1.51
Rot. Bonds

About (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine

(4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine (PubChem CID 91701281) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine.

Molecular Properties

Compound Name(4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine
PubChem CID91701281
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine
SMILESC1=C[C@@H]2OCCO[C@H]2CCC1
InChIInChI=1S/C9H14O2/c1-2-4-8-9(5-3-1)11-7-6-10-8/h2,4,8-9H,1,3,5-7H2/t8-,9-/m0/s1
InChIKeyGUPKEFUJDMLGBZ-IUCAKERBSA-N
XLogP1.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine?
The IUPAC name of (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine (CID 91701281) is (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine.
What is the SMILES notation for (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine?
The canonical SMILES for (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine is C1=C[C@@H]2OCCO[C@H]2CCC1.
What is the InChIKey of (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine?
The InChIKey is GUPKEFUJDMLGBZ-IUCAKERBSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-4-8-9(5-3-1)11-7-6-10-8/h2,4,8-9H,1,3,5-7H2/t8-,9-/m0/s1.
What are the key properties of (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine?
(4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine has a molecular weight of 154.21 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-3,4a,7,8,9,9a-hexahydro-2H-cyclohepta[b][1,4]dioxine is sourced from PubChem (CID 91701281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).