(2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

C8H12Cl2O4 — CID 101335729

IUPAC(2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESClC[C@@H]1OC[C@@H]2O[C@H](CCl)OC[C@@H]2O1
InChIInChI=1S/C8H12Cl2O4/c9-1-7-11-3-6-5(13-7)4-12-8(2-10)14-6/h5-8H,1-4H2/t5-,6-,7+,8+/m0/s1
InChIKeyYMEUZPPDBLXJFY-RULNZFCNSA-N
MW243.09 g/mol
LogP0.95
Rot. Bonds2

About (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine

(2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (PubChem CID 101335729) has the molecular formula C8H12Cl2O4 and a molecular weight of 243.09 g/mol. Its IUPAC name is (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
PubChem CID101335729
Molecular FormulaC8H12Cl2O4
Molecular Weight243.09 g/mol
Exact Mass242.01
IUPAC Name(2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
SMILESClC[C@@H]1OC[C@@H]2O[C@H](CCl)OC[C@@H]2O1
InChIInChI=1S/C8H12Cl2O4/c9-1-7-11-3-6-5(13-7)4-12-8(2-10)14-6/h5-8H,1-4H2/t5-,6-,7+,8+/m0/s1
InChIKeyYMEUZPPDBLXJFY-RULNZFCNSA-N
XLogP0.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The IUPAC name of (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine (CID 101335729) is (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine.
What is the SMILES notation for (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The canonical SMILES for (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is ClC[C@@H]1OC[C@@H]2O[C@H](CCl)OC[C@@H]2O1.
What is the InChIKey of (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
The InChIKey is YMEUZPPDBLXJFY-RULNZFCNSA-N. The full InChI is InChI=1S/C8H12Cl2O4/c9-1-7-11-3-6-5(13-7)4-12-8(2-10)14-6/h5-8H,1-4H2/t5-,6-,7+,8+/m0/s1.
What are the key properties of (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine?
(2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine has a molecular weight of 243.09 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6R,8aS)-2,6-bis(chloromethyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine is sourced from PubChem (CID 101335729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).