(1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane

C14H23ClO2 — CID 89250810

IUPAC(1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane
SMILESCC1(C)O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(CCCl)O1
InChIInChI=1S/C14H23ClO2/c1-12(2)9-7-10(12)14(5-6-15)11(8-9)16-13(3,4)17-14/h9-11H,5-8H2,1-4H3/t9-,10-,11+,14-/m1/s1
InChIKeyHYLIRCNDXVJCOV-NJBDSQKTSA-N
MW258.79 g/mol
LogP3.57
Rot. Bonds2

About (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane

(1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane (PubChem CID 89250810) has the molecular formula C14H23ClO2 and a molecular weight of 258.79 g/mol. Its IUPAC name is (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane
PubChem CID89250810
Molecular FormulaC14H23ClO2
Molecular Weight258.79 g/mol
Exact Mass258.14
IUPAC Name(1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane
SMILESCC1(C)O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(CCCl)O1
InChIInChI=1S/C14H23ClO2/c1-12(2)9-7-10(12)14(5-6-15)11(8-9)16-13(3,4)17-14/h9-11H,5-8H2,1-4H3/t9-,10-,11+,14-/m1/s1
InChIKeyHYLIRCNDXVJCOV-NJBDSQKTSA-N
XLogP3.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane?
The IUPAC name of (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane (CID 89250810) is (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane is CC1(C)O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(CCCl)O1.
What is the InChIKey of (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane?
The InChIKey is HYLIRCNDXVJCOV-NJBDSQKTSA-N. The full InChI is InChI=1S/C14H23ClO2/c1-12(2)9-7-10(12)14(5-6-15)11(8-9)16-13(3,4)17-14/h9-11H,5-8H2,1-4H3/t9-,10-,11+,14-/m1/s1.
What are the key properties of (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane?
(1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane has a molecular weight of 258.79 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,8R)-2-(2-chloroethyl)-4,4,9,9-tetramethyl-3,5-dioxatricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 89250810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).