(1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C11H17BCl2O2 — CID 54776239

IUPAC(1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)[C@@H]2C[C@H]3OB(C(Cl)Cl)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C11H17BCl2O2/c1-10(2)6-4-7(10)11(3)8(5-6)15-12(16-11)9(13)14/h6-9H,4-5H2,1-3H3/t6-,7-,8+,11-/m0/s1
InChIKeyTWHXKKILBKLSIJ-SDCKUUTBSA-N
MW262.97 g/mol
LogP3.06
Rot. Bonds1

About (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 54776239) has the molecular formula C11H17BCl2O2 and a molecular weight of 262.97 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID54776239
Molecular FormulaC11H17BCl2O2
Molecular Weight262.97 g/mol
Exact Mass262.07
IUPAC Name(1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)[C@@H]2C[C@H]3OB(C(Cl)Cl)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C11H17BCl2O2/c1-10(2)6-4-7(10)11(3)8(5-6)15-12(16-11)9(13)14/h6-9H,4-5H2,1-3H3/t6-,7-,8+,11-/m0/s1
InChIKeyTWHXKKILBKLSIJ-SDCKUUTBSA-N
XLogP3.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.97
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 54776239) is (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC1(C)[C@@H]2C[C@H]3OB(C(Cl)Cl)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is TWHXKKILBKLSIJ-SDCKUUTBSA-N. The full InChI is InChI=1S/C11H17BCl2O2/c1-10(2)6-4-7(10)11(3)8(5-6)15-12(16-11)9(13)14/h6-9H,4-5H2,1-3H3/t6-,7-,8+,11-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 262.97 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S)-4-(dichloromethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 54776239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).