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

C11H18BBrO2 — CID 11022051

IUPAC(1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)[C@@H]2C[C@H]3OB(CBr)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C11H18BBrO2/c1-10(2)7-4-8(10)11(3)9(5-7)14-12(6-13)15-11/h7-9H,4-6H2,1-3H3/t7-,8-,9+,11-/m0/s1
InChIKeyAOSQASPLAGAPHN-CKEKPRIKSA-N
MW272.98 g/mol
LogP2.65
Rot. Bonds1

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

(1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 11022051) has the molecular formula C11H18BBrO2 and a molecular weight of 272.98 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID11022051
Molecular FormulaC11H18BBrO2
Molecular Weight272.98 g/mol
Exact Mass272.06
IUPAC Name(1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)[C@@H]2C[C@H]3OB(CBr)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C11H18BBrO2/c1-10(2)7-4-8(10)11(3)9(5-7)14-12(6-13)15-11/h7-9H,4-6H2,1-3H3/t7-,8-,9+,11-/m0/s1
InChIKeyAOSQASPLAGAPHN-CKEKPRIKSA-N
XLogP2.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.98
LogP ≤ 52.65
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 11022051) is (1S,2S,6R,8S)-4-(bromomethyl)-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-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC1(C)[C@@H]2C[C@H]3OB(CBr)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is AOSQASPLAGAPHN-CKEKPRIKSA-N. The full InChI is InChI=1S/C11H18BBrO2/c1-10(2)7-4-8(10)11(3)9(5-7)14-12(6-13)15-11/h7-9H,4-6H2,1-3H3/t7-,8-,9+,11-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-4-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 272.98 g/mol, XLogP of 2.65, 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-(bromomethyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 11022051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).