(2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

C16H23Br — CID 71623652

IUPAC(2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESBrCCC12CC3C[C@@H]4C5CC(C[C@H]41)C[C@H]2[C@H]5C3
InChIInChI=1S/C16H23Br/c17-2-1-16-8-10-4-12-11-3-9(6-14(12)16)7-15(16)13(11)5-10/h9-15H,1-8H2/t9?,10?,11?,12-,13+,14-,15+,16?
InChIKeyZGMRBIVPUAEYKS-RHXADBCNSA-N
MW295.26 g/mol
LogP4.48
Rot. Bonds2

About (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane

(2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (PubChem CID 71623652) has the molecular formula C16H23Br and a molecular weight of 295.26 g/mol. Its IUPAC name is (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.

Molecular Properties

Compound Name(2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
PubChem CID71623652
Molecular FormulaC16H23Br
Molecular Weight295.26 g/mol
Exact Mass294.10
IUPAC Name(2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
SMILESBrCCC12CC3C[C@@H]4C5CC(C[C@H]41)C[C@H]2[C@H]5C3
InChIInChI=1S/C16H23Br/c17-2-1-16-8-10-4-12-11-3-9(6-14(12)16)7-15(16)13(11)5-10/h9-15H,1-8H2/t9?,10?,11?,12-,13+,14-,15+,16?
InChIKeyZGMRBIVPUAEYKS-RHXADBCNSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The IUPAC name of (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane (CID 71623652) is (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane.
What is the SMILES notation for (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The canonical SMILES for (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is BrCCC12CC3C[C@@H]4C5CC(C[C@H]41)C[C@H]2[C@H]5C3.
What is the InChIKey of (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
The InChIKey is ZGMRBIVPUAEYKS-RHXADBCNSA-N. The full InChI is InChI=1S/C16H23Br/c17-2-1-16-8-10-4-12-11-3-9(6-14(12)16)7-15(16)13(11)5-10/h9-15H,1-8H2/t9?,10?,11?,12-,13+,14-,15+,16?.
What are the key properties of (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane?
(2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane has a molecular weight of 295.26 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane is sourced from PubChem (CID 71623652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).