(15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C18H17Br — CID 95564443

IUPAC(15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CBr
InChIInChI=1S/C18H17Br/c1-11-16(10-19)18-14-8-4-2-6-12(14)17(11)13-7-3-5-9-15(13)18/h2-9,11,16-18H,10H2,1H3/t11-,16-,17?,18?/m1/s1
InChIKeyHTQUPSQXOWUIAK-WNRVHTHHSA-N
MW313.24 g/mol
LogP4.92
Rot. Bonds1

About (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

(15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 95564443) has the molecular formula C18H17Br and a molecular weight of 313.24 g/mol. Its IUPAC name is (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name(15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID95564443
Molecular FormulaC18H17Br
Molecular Weight313.24 g/mol
Exact Mass312.05
IUPAC Name(15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CBr
InChIInChI=1S/C18H17Br/c1-11-16(10-19)18-14-8-4-2-6-12(14)17(11)13-7-3-5-9-15(13)18/h2-9,11,16-18H,10H2,1H3/t11-,16-,17?,18?/m1/s1
InChIKeyHTQUPSQXOWUIAK-WNRVHTHHSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.92
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 (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 95564443) is (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CBr.
What is the InChIKey of (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is HTQUPSQXOWUIAK-WNRVHTHHSA-N. The full InChI is InChI=1S/C18H17Br/c1-11-16(10-19)18-14-8-4-2-6-12(14)17(11)13-7-3-5-9-15(13)18/h2-9,11,16-18H,10H2,1H3/t11-,16-,17?,18?/m1/s1.
What are the key properties of (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
(15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 313.24 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,16S)-15-(bromomethyl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 95564443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).