1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C10H14Cl2O3 — CID 98153394

IUPAC1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC(CCl)CCl)[C@@H]1CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C10H14Cl2O3/c11-4-7(5-12)14-10(13)6-1-2-8-9(3-6)15-8/h6-9H,1-5H2/t6-,8+,9+/m1/s1
InChIKeyZKAXUXCPSXXOQE-YEPSODPASA-N
MW253.12 g/mol
LogP1.94
Rot. Bonds4

About 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate

1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 98153394) has the molecular formula C10H14Cl2O3 and a molecular weight of 253.12 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID98153394
Molecular FormulaC10H14Cl2O3
Molecular Weight253.12 g/mol
Exact Mass252.03
IUPAC Name1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OC(CCl)CCl)[C@@H]1CC[C@@H]2O[C@H]2C1
InChIInChI=1S/C10H14Cl2O3/c11-4-7(5-12)14-10(13)6-1-2-8-9(3-6)15-8/h6-9H,1-5H2/t6-,8+,9+/m1/s1
InChIKeyZKAXUXCPSXXOQE-YEPSODPASA-N
XLogP1.94
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 98153394) is 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OC(CCl)CCl)[C@@H]1CC[C@@H]2O[C@H]2C1.
What is the InChIKey of 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is ZKAXUXCPSXXOQE-YEPSODPASA-N. The full InChI is InChI=1S/C10H14Cl2O3/c11-4-7(5-12)14-10(13)6-1-2-8-9(3-6)15-8/h6-9H,1-5H2/t6-,8+,9+/m1/s1.
What are the key properties of 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 253.12 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 98153394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).