2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate

C9H11ClO4 — CID 44518403

IUPAC2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESO=C(OCCCl)[C@@H]1C[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C9H11ClO4/c10-1-2-12-9(11)4-3-5-7-8(14-7)6(4)13-5/h4-8H,1-3H2/t4-,5-,6+,7+,8-/m1/s1
InChIKeyQOUOIIPLVCRWPA-QQGCVABSSA-N
MW218.64 g/mol
LogP0.32
Rot. Bonds3

About 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate

2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 44518403) has the molecular formula C9H11ClO4 and a molecular weight of 218.64 g/mol. Its IUPAC name is 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Name2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID44518403
Molecular FormulaC9H11ClO4
Molecular Weight218.64 g/mol
Exact Mass218.03
IUPAC Name2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESO=C(OCCCl)[C@@H]1C[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C9H11ClO4/c10-1-2-12-9(11)4-3-5-7-8(14-7)6(4)13-5/h4-8H,1-3H2/t4-,5-,6+,7+,8-/m1/s1
InChIKeyQOUOIIPLVCRWPA-QQGCVABSSA-N
XLogP0.32
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 44518403) is 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate is O=C(OCCCl)[C@@H]1C[C@H]2O[C@@H]1[C@H]1O[C@H]12.
What is the InChIKey of 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is QOUOIIPLVCRWPA-QQGCVABSSA-N. The full InChI is InChI=1S/C9H11ClO4/c10-1-2-12-9(11)4-3-5-7-8(14-7)6(4)13-5/h4-8H,1-3H2/t4-,5-,6+,7+,8-/m1/s1.
What are the key properties of 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 218.64 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 44518403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).